(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H15BrClFN2O2 — CID 2159736

IUPAC(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrClFN2O2/c23-14-7-10-19-17(11-14)21(13-5-8-15(25)9-6-13)27(12-20(28)26-19)22(29)16-3-1-2-4-18(16)24/h1-11,21H,12H2,(H,26,28)/t21-/m1/s1
InChIKeySRTOPQCJLCZMCA-OAQYLSRUSA-N
MW473.73 g/mol
LogP5.43
Rot. Bonds2

About (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159736) has the molecular formula C22H15BrClFN2O2 and a molecular weight of 473.73 g/mol. Its IUPAC name is (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159736
Molecular FormulaC22H15BrClFN2O2
Molecular Weight473.73 g/mol
Exact Mass472.00
IUPAC Name(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrClFN2O2/c23-14-7-10-19-17(11-14)21(13-5-8-15(25)9-6-13)27(12-20(28)26-19)22(29)16-3-1-2-4-18(16)24/h1-11,21H,12H2,(H,26,28)/t21-/m1/s1
InChIKeySRTOPQCJLCZMCA-OAQYLSRUSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159780
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3358730
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160113
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159812

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159736) is (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SRTOPQCJLCZMCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H15BrClFN2O2/c23-14-7-10-19-17(11-14)21(13-5-8-15(25)9-6-13)27(12-20(28)26-19)22(29)16-3-1-2-4-18(16)24/h1-11,21H,12H2,(H,26,28)/t21-/m1/s1.
What are the key properties of (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 473.73 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).