(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one

C27H27FN2O3 — CID 92599382

IUPAC(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccc(F)cc4)c3)C2)c1
InChIInChI=1S/C27H27FN2O3/c1-33-25-7-3-5-20(16-25)17-26(31)30-13-12-29-27(32)23(18-30)15-19-4-2-6-22(14-19)21-8-10-24(28)11-9-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,29,32)/t23-/m1/s1
InChIKeyAGBCAGDZWFALJS-HSZRJFAPSA-N
MW446.52 g/mol
LogP3.86
Rot. Bonds6

About (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one

(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 92599382) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
PubChem CID92599382
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccc(F)cc4)c3)C2)c1
InChIInChI=1S/C27H27FN2O3/c1-33-25-7-3-5-20(16-25)17-26(31)30-13-12-29-27(32)23(18-30)15-19-4-2-6-22(14-19)21-8-10-24(28)11-9-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,29,32)/t23-/m1/s1
InChIKeyAGBCAGDZWFALJS-HSZRJFAPSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxybenzoyl)-1,4-diazepan-5-one
CID 110229952
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230387
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074087
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one (CID 92599382) is (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one is COc1cccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccc(F)cc4)c3)C2)c1.
What is the InChIKey of (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is AGBCAGDZWFALJS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-33-25-7-3-5-20(16-25)17-26(31)30-13-12-29-27(32)23(18-30)15-19-4-2-6-22(14-19)21-8-10-24(28)11-9-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,29,32)/t23-/m1/s1.
What are the key properties of (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one?
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 446.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92599382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).