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

C23H18BrFN2O2 — CID 2050202

IUPAC(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(Br)cc1)CC(=O)N2
InChIInChI=1S/C23H18BrFN2O2/c1-14-2-11-20-19(12-14)22(15-5-9-18(25)10-6-15)27(13-21(28)26-20)23(29)16-3-7-17(24)8-4-16/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyMWZQPOWBEIXILR-JOCHJYFZSA-N
MW453.31 g/mol
LogP5.08
Rot. Bonds2

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

(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2050202) has the molecular formula C23H18BrFN2O2 and a molecular weight of 453.31 g/mol. Its IUPAC name is (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2050202
Molecular FormulaC23H18BrFN2O2
Molecular Weight453.31 g/mol
Exact Mass452.05
IUPAC Name(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(Br)cc1)CC(=O)N2
InChIInChI=1S/C23H18BrFN2O2/c1-14-2-11-20-19(12-14)22(15-5-9-18(25)10-6-15)27(13-21(28)26-20)23(29)16-3-7-17(24)8-4-16/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyMWZQPOWBEIXILR-JOCHJYFZSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2050202) is (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(Br)cc1)CC(=O)N2.
What is the InChIKey of (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MWZQPOWBEIXILR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18BrFN2O2/c1-14-2-11-20-19(12-14)22(15-5-9-18(25)10-6-15)27(13-21(28)26-20)23(29)16-3-7-17(24)8-4-16/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 453.31 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).