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

C11H18ClN3O2 — CID 89193047

IUPAC3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCl)C(=O)NC21
InChIInChI=1S/C11H18ClN3O2/c12-6-15-5-4-7-2-1-3-8(10(13)16)9(7)14-11(15)17/h7-9H,1-6H2,(H2,13,16)(H,14,17)
InChIKeyYLFAWUCYNSQRMS-UHFFFAOYSA-N
MW259.74 g/mol
LogP0.87
Rot. Bonds2

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

3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (PubChem CID 89193047) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide.

Molecular Properties

Compound Name3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
PubChem CID89193047
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCl)C(=O)NC21
InChIInChI=1S/C11H18ClN3O2/c12-6-15-5-4-7-2-1-3-8(10(13)16)9(7)14-11(15)17/h7-9H,1-6H2,(H2,13,16)(H,14,17)
InChIKeyYLFAWUCYNSQRMS-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The IUPAC name of 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (CID 89193047) is 3-(chloromethyl)-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-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The canonical SMILES for 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is NC(=O)C1CCCC2CCN(CCl)C(=O)NC21.
What is the InChIKey of 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The InChIKey is YLFAWUCYNSQRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c12-6-15-5-4-7-2-1-3-8(10(13)16)9(7)14-11(15)17/h7-9H,1-6H2,(H2,13,16)(H,14,17).
What are the key properties of 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide has a molecular weight of 259.74 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is sourced from PubChem (CID 89193047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).