Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-1-(o-chlorobenzoyl)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate

HCID 28162

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Basic information

CAS: 16962-75-7
Standard SMILES: CO[C@]12C3C(CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@H]2COC(N)=O)N3C(=O)c1ccccc1Cl
InChIKey: XOBLCMXEAXWSMX-FYURFMKBSA-N
Molecular formula: C22H21ClN4O6
Average molar mass: 472.9 g/mol
Monoisotopic mass: 472.1149621

Names & identifiers

Preferred name: Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-1-(o-chlorobenzoyl)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate
IUPAC: [(7R,8S)-11-amino-5-(2-chlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

BRN 087110916962-75-7Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-1-(o-chlorobenzoyl)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamateRefChem:320444DTXSID50937655[(8S,8aR)-6-Amino-1-(2-chlorobenzoyl)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate[6-Amino-1-(2-chlorobenzoyl)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate

Database identifiers

CAS: 16962-75-7
PubChem CID: 28162
DTXSID: DTXSID50937655

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 145 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 1,040

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