(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C26H25FN2O2 — CID 92562194

IUPAC(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccccc1-c1cccc(C[C@@H]2CN(C(=O)c3cccc(F)c3)CCNC2=O)c1
InChIInChI=1S/C26H25FN2O2/c1-18-6-2-3-11-24(18)20-8-4-7-19(14-20)15-22-17-29(13-12-28-25(22)30)26(31)21-9-5-10-23(27)16-21/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,28,30)/t22-/m1/s1
InChIKeySYPUMAFLEUIVOE-JOCHJYFZSA-N
MW416.50 g/mol
LogP4.23
Rot. Bonds4

About (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92562194) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92562194
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccccc1-c1cccc(C[C@@H]2CN(C(=O)c3cccc(F)c3)CCNC2=O)c1
InChIInChI=1S/C26H25FN2O2/c1-18-6-2-3-11-24(18)20-8-4-7-19(14-20)15-22-17-29(13-12-28-25(22)30)26(31)21-9-5-10-23(27)16-21/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,28,30)/t22-/m1/s1
InChIKeySYPUMAFLEUIVOE-JOCHJYFZSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxybenzoyl)-1,4-diazepan-5-one
CID 110229952
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95850786
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
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
CID 92611486
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
(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-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92562194) is (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccccc1-c1cccc(C[C@@H]2CN(C(=O)c3cccc(F)c3)CCNC2=O)c1.
What is the InChIKey of (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is SYPUMAFLEUIVOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-18-6-2-3-11-24(18)20-8-4-7-19(14-20)15-22-17-29(13-12-28-25(22)30)26(31)21-9-5-10-23(27)16-21/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,28,30)/t22-/m1/s1.
What are the key properties of (6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 416.50 g/mol, XLogP of 4.23, 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-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92562194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).