1-Amino-2,12-dimethyl-3,13-dioxo-2,3,5,6,12,13-hexahydro(1)benzothiepino(5,4-c)(2,7)naphthyridine-4-carbonitrile

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Basic information

CAS: 72670-25-8
Standard SMILES: Cn1c(N)c2c(=O)n(C)c3c(c2c(C#N)c1=O)CCSc1ccccc1-3
InChIKey: VBILWVCONRHBHS-UHFFFAOYSA-N
Molecular formula: C19H16N4O2S
Average molar mass: 364.4 g/mol
Monoisotopic mass: 364.09939694

Names & identifiers

Preferred name: 1-Amino-2,12-dimethyl-3,13-dioxo-2,3,5,6,12,13-hexahydro(1)benzothiepino(5,4-c)(2,7)naphthyridine-4-carbonitrile
IUPAC: 16-amino-15,19-dimethyl-14,18-dioxo-8-thia-15,19-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,16-hexaene-13-carbonitrile

Names & synonyms

72670-25-8NSC 356101NSC356101NSC-3561011-Amino-2,12-dimethyl-3,13-dioxo-2,3,5,6,12,13-hexahydro(1)benzothiepino(5,4-c)(2,7)naphthyridine-4-carbonitrile1-Amino-2,12-dimethyl-3,13-dioxo-2,3,5,6,12,13-hexahydro[1]benzothiepino[5,4-c][2,7]naphthyridine-4-carbonitrileB5AQ8E4QD9DTXSID60222983[1]Benzothiepino[5,4-c][2,7]naphthyridine-4-carbonitrile, 1-amino-2,3,5,6,12,13-hexahydro-2,12-dimethyl-3,13-dioxo-1-Amino-2,3,5,6,12,13-hexahydro-2,12-dimethyl-3,13-dioxo[1]benzothiepino[5,4-c][2,7]naphthyridine-4-carbonitrile

Database identifiers

CAS: 72670-25-8
PubChem CID: 337550
DTXSID: DTXSID60222983
UNII: B5AQ8E4QD9

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 26
Formal charge: 0
Complexity: 860

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Compound notes

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