7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide

C20H22ClN3O2 — CID 70378031

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O.C4H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4(6)5(2)3/h2-9H,10H2,1H3;1-3H3
InChIKeyCRHMVMMCFIUPAR-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.25
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide (PubChem CID 70378031) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
PubChem CID70378031
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O.C4H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4(6)5(2)3/h2-9H,10H2,1H3;1-3H3
InChIKeyCRHMVMMCFIUPAR-UHFFFAOYSA-N
XLogP3.25
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Flurazepam
CID 3393
Oxazepam
CID 4616
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Desalkylflurazepam
CID 4540
Prazepam
CID 4890
Temazepam
CID 5391
Delorazepam
CID 17925
Halazepam
CID 31640
Pinazepam
CID 40391

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide (CID 70378031) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide is CC(=O)N(C)C.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide?
The InChIKey is CRHMVMMCFIUPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C4H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4(6)5(2)3/h2-9H,10H2,1H3;1-3H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide has a molecular weight of 371.87 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide is sourced from PubChem (CID 70378031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).