7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C46H35F3N6O3 — CID 161006111

IUPAC7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NCC(=O)Nc3ccc(F)cc32)cc1.O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1.O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C16H13FN2O.2C15H11FN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16;16-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)18-14(19)9-17-15;16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h2-8H,9H2,1H3,(H,19,20);2*1-8H,9H2,(H,18,19)
InChIKeyTWNFEXBHBUSNQJ-UHFFFAOYSA-N
MW776.82 g/mol
LogP8.15
Rot. Bonds3

About 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 161006111) has the molecular formula C46H35F3N6O3 and a molecular weight of 776.82 g/mol. Its IUPAC name is 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID161006111
Molecular FormulaC46H35F3N6O3
Molecular Weight776.82 g/mol
Exact Mass776.27
IUPAC Name7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NCC(=O)Nc3ccc(F)cc32)cc1.O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1.O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C16H13FN2O.2C15H11FN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16;16-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)18-14(19)9-17-15;16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h2-8H,9H2,1H3,(H,19,20);2*1-8H,9H2,(H,18,19)
InChIKeyTWNFEXBHBUSNQJ-UHFFFAOYSA-N
XLogP8.15
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-fluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67474800
7-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59966583
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167814327
7-(1-hydroxypropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161069194
N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135784022
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736880
Nitrazepam sodium
CID 176507617
7,9-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275338
N,7-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 137079379

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 161006111) is 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C2=NCC(=O)Nc3ccc(F)cc32)cc1.O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1.O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is TWNFEXBHBUSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O.2C15H11FN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16;16-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)18-14(19)9-17-15;16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h2-8H,9H2,1H3,(H,19,20);2*1-8H,9H2,(H,18,19).
What are the key properties of 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 776.82 g/mol, XLogP of 8.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 161006111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).