(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H14BrClF2N2O2 — CID 2159780

IUPAC(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H14BrClF2N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(25)8-5-12)28(11-19(29)27-18)22(30)20-16(24)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29)/t21-/m1/s1
InChIKeyKFIIYALPWBLVTB-OAQYLSRUSA-N
MW491.72 g/mol
LogP5.56
Rot. Bonds2

About (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159780) has the molecular formula C22H14BrClF2N2O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159780
Molecular FormulaC22H14BrClF2N2O2
Molecular Weight491.72 g/mol
Exact Mass489.99
IUPAC Name(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H14BrClF2N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(25)8-5-12)28(11-19(29)27-18)22(30)20-16(24)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29)/t21-/m1/s1
InChIKeyKFIIYALPWBLVTB-OAQYLSRUSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(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-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 124725052
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080772
(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
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159780) is (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2c(F)cccc2Cl)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KFIIYALPWBLVTB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H14BrClF2N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(25)8-5-12)28(11-19(29)27-18)22(30)20-16(24)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29)/t21-/m1/s1.
What are the key properties of (5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 491.72 g/mol, XLogP of 5.56, 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-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).