(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C22H25FN2O2 — CID 95552088

IUPAC(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccccc2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c1-16(2)20-15-24(22(27)18-6-4-3-5-7-18)13-12-21(26)25(20)14-17-8-10-19(23)11-9-17/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
InChIKeyPZHCWJMLJRPMBW-FQEVSTJZSA-N
MW368.45 g/mol
LogP3.72
Rot. Bonds4

About (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95552088) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95552088
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccccc2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c1-16(2)20-15-24(22(27)18-6-4-3-5-7-18)13-12-21(26)25(20)14-17-8-10-19(23)11-9-17/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
InChIKeyPZHCWJMLJRPMBW-FQEVSTJZSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95552088) is (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2ccccc2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is PZHCWJMLJRPMBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-16(2)20-15-24(22(27)18-6-4-3-5-7-18)13-12-21(26)25(20)14-17-8-10-19(23)11-9-17/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 368.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).