(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one

C25H22F2N2O2 — CID 92569606

IUPAC(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)c2cccc(F)c2)C[C@H]1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22F2N2O2/c26-22-9-7-18(8-10-22)19-4-1-3-17(13-19)14-21-16-29(12-11-28-24(21)30)25(31)20-5-2-6-23(27)15-20/h1-10,13,15,21H,11-12,14,16H2,(H,28,30)/t21-/m1/s1
InChIKeyBVRZDQYWJXFQMG-OAQYLSRUSA-N
MW420.46 g/mol
LogP4.06
Rot. Bonds4

About (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one

(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92569606) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92569606
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)c2cccc(F)c2)C[C@H]1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22F2N2O2/c26-22-9-7-18(8-10-22)19-4-1-3-17(13-19)14-21-16-29(12-11-28-24(21)30)25(31)20-5-2-6-23(27)15-20/h1-10,13,15,21H,11-12,14,16H2,(H,28,30)/t21-/m1/s1
InChIKeyBVRZDQYWJXFQMG-OAQYLSRUSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562194
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxybenzoyl)-1,4-diazepan-5-one
CID 110229952
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230387
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
CID 110229938
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
CID 92611486
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92569606) is (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1NCCN(C(=O)c2cccc(F)c2)C[C@H]1Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is BVRZDQYWJXFQMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c26-22-9-7-18(8-10-22)19-4-1-3-17(13-19)14-21-16-29(12-11-28-24(21)30)25(31)20-5-2-6-23(27)15-20/h1-10,13,15,21H,11-12,14,16H2,(H,28,30)/t21-/m1/s1.
What are the key properties of (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 420.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92569606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).