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

C22H18ClFN2O — CID 174861509

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.Fc1ccccc1
InChIInChI=1S/C16H13ClN2O.C6H5F/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6/h2-9H,10H2,1H3;1-5H
InChIKeyXHIMISRZINIYJN-UHFFFAOYSA-N
MW380.85 g/mol
LogP4.98
Rot. Bonds1

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

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene (PubChem CID 174861509) has the molecular formula C22H18ClFN2O and a molecular weight of 380.85 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
PubChem CID174861509
Molecular FormulaC22H18ClFN2O
Molecular Weight380.85 g/mol
Exact Mass380.11
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.Fc1ccccc1
InChIInChI=1S/C16H13ClN2O.C6H5F/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6/h2-9H,10H2,1H3;1-5H
InChIKeyXHIMISRZINIYJN-UHFFFAOYSA-N
XLogP4.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
CID 20528394
5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
CID 11474909
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine
CID 142255276
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene (CID 174861509) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene is CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.Fc1ccccc1.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene?
The InChIKey is XHIMISRZINIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C6H5F/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6/h2-9H,10H2,1H3;1-5H.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene has a molecular weight of 380.85 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene is sourced from PubChem (CID 174861509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).