ISDA: 22AQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E3Z

IUPAC Name: [(4S,6S)-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC(=O)c2c1cc1n2C[C@@H]2N[C@H]12

InChI: InChI=1S/C11H8N2O2/c14-8-1-2-9(15)11-5(8)3-7-10-6(12-10)4-13(7)11/h1-3,6,10,12H,4H2/t6-,10-/m0/s1

InChI Key: BYWUHDGYGMJTBE-WKEGUHRASA-N

Physiochemical Descriptor:

Formula: C16 H17 N3 O5

Molecular weight: 331.323

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)/t8-,11-,18+/m0/s1
InChIKey	InChI	1.06	FSJQMPDKDHPEJH-UPNFTOOASA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=C(C)C(=O)c2n3C[C@H]4[C@H](N4C)c3c(COC(N)=O)c2C1=O
SMILES	CACTVS	3.385	COC1=C(C)C(=O)c2n3C[CH]4[CH](N4C)c3c(COC(N)=O)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@H]4[C@@H]3N4C)COC(=O)N)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2c(c3n(c2C1=O)CC4C3N4C)COC(=O)N)OC