(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H24FN3O3 — CID 92572685

IUPAC(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)COc2ccccc2F)C[C@H]1Cc1ccccc1-c1ccncc1
InChIInChI=1S/C25H24FN3O3/c26-22-7-3-4-8-23(22)32-17-24(30)29-14-13-28-25(31)20(16-29)15-19-5-1-2-6-21(19)18-9-11-27-12-10-18/h1-12,20H,13-17H2,(H,28,31)/t20-/m1/s1
InChIKeyRBYWGVPRAPQGPN-HXUWFJFHSA-N
MW433.48 g/mol
LogP3.08
Rot. Bonds6

About (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92572685) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92572685
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)COc2ccccc2F)C[C@H]1Cc1ccccc1-c1ccncc1
InChIInChI=1S/C25H24FN3O3/c26-22-7-3-4-8-23(22)32-17-24(30)29-14-13-28-25(31)20(16-29)15-19-5-1-2-6-21(19)18-9-11-27-12-10-18/h1-12,20H,13-17H2,(H,28,31)/t20-/m1/s1
InChIKeyRBYWGVPRAPQGPN-HXUWFJFHSA-N
XLogP3.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6S)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572684
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502
1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230056
(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92551309
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230064
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92572685) is (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is O=C1NCCN(C(=O)COc2ccccc2F)C[C@H]1Cc1ccccc1-c1ccncc1.
What is the InChIKey of (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RBYWGVPRAPQGPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24FN3O3/c26-22-7-3-4-8-23(22)32-17-24(30)29-14-13-28-25(31)20(16-29)15-19-5-1-2-6-21(19)18-9-11-27-12-10-18/h1-12,20H,13-17H2,(H,28,31)/t20-/m1/s1.
What are the key properties of (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 433.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92572685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).