7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C26H24ClFN2O — CID 68557374

IUPAC7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCC(C)c1ccccc1CC1N=C(c2ccc(F)cc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C26H24ClFN2O/c1-16(2)21-7-5-4-6-18(21)14-23-26(31)30(3)24-13-10-19(27)15-22(24)25(29-23)17-8-11-20(28)12-9-17/h4-13,15-16,23H,14H2,1-3H3
InChIKeyBSYBKGZXTPJUGM-UHFFFAOYSA-N
MW434.94 g/mol
LogP6.03
Rot. Bonds4

About 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 68557374) has the molecular formula C26H24ClFN2O and a molecular weight of 434.94 g/mol. Its IUPAC name is 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID68557374
Molecular FormulaC26H24ClFN2O
Molecular Weight434.94 g/mol
Exact Mass434.16
IUPAC Name7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCC(C)c1ccccc1CC1N=C(c2ccc(F)cc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C26H24ClFN2O/c1-16(2)21-7-5-4-6-18(21)14-23-26(31)30(3)24-13-10-19(27)15-22(24)25(29-23)17-8-11-20(28)12-9-17/h4-13,15-16,23H,14H2,1-3H3
InChIKeyBSYBKGZXTPJUGM-UHFFFAOYSA-N
XLogP6.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 59594391
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 157292593
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 90045834
7-chloro-3-[(2-chlorophenyl)methyl]-9-fluoro-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-9-hydroxy-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 160604439
3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide
CID 46947800

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 68557374) is 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is CC(C)c1ccccc1CC1N=C(c2ccc(F)cc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is BSYBKGZXTPJUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O/c1-16(2)21-7-5-4-6-18(21)14-23-26(31)30(3)24-13-10-19(27)15-22(24)25(29-23)17-8-11-20(28)12-9-17/h4-13,15-16,23H,14H2,1-3H3.
What are the key properties of 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 434.94 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 68557374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).