ISDA: 4I7F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NVE

IUPAC Name: diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2cccnc2Nc2ncc(CCc3ccccc3)cc21

InChI: InChI=1S/C19H16N4O/c24-19-15-11-14(9-8-13-5-2-1-3-6-13)12-21-17(15)23-18-16(22-19)7-4-10-20-18/h1-7,10-12H,8-9H2,(H,22,24)(H,20,21,23)

InChI Key: TYPONKSEVDOLGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H33 N4 O5 P

Molecular weight: 524.548

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 15

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate
OpenEye OEToolkits	1.7.6	8-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-11-ethyl-5-methyl-dipyrido[2,3-a:3',2'-d][1,4]diazepin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCC)(OCC)COc1ccc(cc1)CCc4cnc3N(c2ncccc2N(C(=O)c3c4)C)CC
InChI	InChI	1.03	InChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3
InChIKey	InChI	1.03	YVBXNGRTCURFDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCO[P](=O)(COc1ccc(CCc2cnc3N(CC)c4ncccc4N(C)C(=O)c3c2)cc1)OCC
SMILES	CACTVS	3.370	CCO[P](=O)(COc1ccc(CCc2cnc3N(CC)c4ncccc4N(C)C(=O)c3c2)cc1)OCC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCc4ccc(cc4)OCP(=O)(OCC)OCC)C
SMILES	OpenEye OEToolkits	1.7.6	CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCc4ccc(cc4)OCP(=O)(OCC)OCC)C

Chemical Database Mapping

Database	Reference ID
PubChem	70701340
ZINC	ZINC000095590437