(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide

C13H22ClN3O2 — CID 89193057

IUPAC(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide
SMILESC[C@]1(C(N)=O)CCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c1-13(11(15)18)5-2-3-9-4-7-17(8-6-14)12(19)16-10(9)13/h9-10H,2-8H2,1H3,(H2,15,18)(H,16,19)/t9?,10?,13-/m0/s1
InChIKeyUPOBNWVRRLMGDV-ZPPKWKGLSA-N
MW287.79 g/mol
LogP1.30
Rot. Bonds3

About (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide

(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide (PubChem CID 89193057) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide
PubChem CID89193057
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide
SMILESC[C@]1(C(N)=O)CCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c1-13(11(15)18)5-2-3-9-4-7-17(8-6-14)12(19)16-10(9)13/h9-10H,2-8H2,1H3,(H2,15,18)(H,16,19)/t9?,10?,13-/m0/s1
InChIKeyUPOBNWVRRLMGDV-ZPPKWKGLSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide?
The IUPAC name of (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide (CID 89193057) is (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide.
What is the SMILES notation for (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide?
The canonical SMILES for (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide is C[C@]1(C(N)=O)CCCC2CCN(CCCl)C(=O)NC21.
What is the InChIKey of (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide?
The InChIKey is UPOBNWVRRLMGDV-ZPPKWKGLSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-13(11(15)18)5-2-3-9-4-7-17(8-6-14)12(19)16-10(9)13/h9-10H,2-8H2,1H3,(H2,15,18)(H,16,19)/t9?,10?,13-/m0/s1.
What are the key properties of (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide?
(9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide has a molecular weight of 287.79 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(2-chloroethyl)-9-methyl-2-oxo-1,4,5,5a,6,7,8,9a-octahydrobenzo[d][1,3]diazepine-9-carboxamide is sourced from PubChem (CID 89193057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).