ISDA: 5HVT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NVS

IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Oc2ccccc2CN1c1ccccc1

InChI: InChI=1S/C14H11NO2/c16-14-15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-14/h1-9H,10H2

InChI Key: QQHYHYOHMDZGPG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 N O4

Molecular weight: 271.268

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one
OpenEye OEToolkits	2.0.4	3-(4-methoxyphenyl)-7-oxidanyl-4~{H}-1,3-benzoxazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(C(Oc1cc(O)ccc1C2)=O)c3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C15H13NO4/c1-19-13-6-3-11(4-7-13)16-9-10-2-5-12(17)8-14(10)20-15(16)18/h2-8,17H,9H2,1H3
InChIKey	InChI	1.03	IBMJKJJMRYHRNQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2Cc3ccc(O)cc3OC2=O
SMILES	CACTVS	3.385	COc1ccc(cc1)N2Cc3ccc(O)cc3OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)N2Cc3ccc(cc3OC2=O)O
SMILES	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)N2Cc3ccc(cc3OC2=O)O

Chemical Database Mapping