4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde

C17H13ClN2O2 — CID 20528394

IUPAC4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
SMILESCN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyFUPIAHWNGJJKKK-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.97
Rot. Bonds2

About 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde

4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde (PubChem CID 20528394) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
PubChem CID20528394
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
SMILESCN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyFUPIAHWNGJJKKK-UHFFFAOYSA-N
XLogP2.97
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
CID 11474909
1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
CID 163768668
5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69288633
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67019855
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid
CID 157342523

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The IUPAC name of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde (CID 20528394) is 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The canonical SMILES for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde is CN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The InChIKey is FUPIAHWNGJJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3.
What are the key properties of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde has a molecular weight of 312.76 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde is sourced from PubChem (CID 20528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).