3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide

C12H20ClN3O2 — CID 143790142

IUPAC3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C12H20ClN3O2/c13-5-7-16-6-4-8-2-1-3-9(11(14)17)10(8)15-12(16)18/h8-10H,1-7H2,(H2,14,17)(H,15,18)
InChIKeyCWVOMSFNLNWMFL-UHFFFAOYSA-N
MW273.76 g/mol
LogP0.91
Rot. Bonds3

About 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide

3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (PubChem CID 143790142) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
PubChem CID143790142
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C12H20ClN3O2/c13-5-7-16-6-4-8-2-1-3-9(11(14)17)10(8)15-12(16)18/h8-10H,1-7H2,(H2,14,17)(H,15,18)
InChIKeyCWVOMSFNLNWMFL-UHFFFAOYSA-N
XLogP0.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 50.91
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 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The IUPAC name of 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (CID 143790142) is 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide.
What is the SMILES notation for 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The canonical SMILES for 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is NC(=O)C1CCCC2CCN(CCCl)C(=O)NC21.
What is the InChIKey of 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The InChIKey is CWVOMSFNLNWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c13-5-7-16-6-4-8-2-1-3-9(11(14)17)10(8)15-12(16)18/h8-10H,1-7H2,(H2,14,17)(H,15,18).
What are the key properties of 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide has a molecular weight of 273.76 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is sourced from PubChem (CID 143790142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).