(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C26H25FN2O2 — CID 92575801

IUPAC(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)Cc2ccc(F)cc2)C[C@@H]1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25FN2O2/c27-23-12-10-19(11-13-23)16-25(30)29-15-14-28-26(31)22(18-29)17-21-8-4-5-9-24(21)20-6-2-1-3-7-20/h1-13,22H,14-18H2,(H,28,31)/t22-/m0/s1
InChIKeyRIIYPIMXWASNTE-QFIPXVFZSA-N
MW416.50 g/mol
LogP3.85
Rot. Bonds5

About (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92575801) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92575801
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)Cc2ccc(F)cc2)C[C@@H]1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25FN2O2/c27-23-12-10-19(11-13-23)16-25(30)29-15-14-28-26(31)22(18-29)17-21-8-4-5-9-24(21)20-6-2-1-3-7-20/h1-13,22H,14-18H2,(H,28,31)/t22-/m0/s1
InChIKeyRIIYPIMXWASNTE-QFIPXVFZSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572685
(6S)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572684
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
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 (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92575801) is (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is O=C1NCCN(C(=O)Cc2ccc(F)cc2)C[C@@H]1Cc1ccccc1-c1ccccc1.
What is the InChIKey of (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RIIYPIMXWASNTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-23-12-10-19(11-13-23)16-25(30)29-15-14-28-26(31)22(18-29)17-21-8-4-5-9-24(21)20-6-2-1-3-7-20/h1-13,22H,14-18H2,(H,28,31)/t22-/m0/s1.
What are the key properties of (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 416.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92575801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).