(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one

C26H26FN3O2 — CID 92608520

IUPAC(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O
InChIInChI=1S/C26H26FN3O2/c1-29-12-13-30(25(31)14-19-6-5-11-28-17-19)18-22(26(29)32)15-20-7-2-3-10-24(20)21-8-4-9-23(27)16-21/h2-11,16-17,22H,12-15,18H2,1H3/t22-/m0/s1
InChIKeyONWKFIORQMHJJA-QFIPXVFZSA-N
MW431.51 g/mol
LogP3.59
Rot. Bonds5

About (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one

(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one (PubChem CID 92608520) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
PubChem CID92608520
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O
InChIInChI=1S/C26H26FN3O2/c1-29-12-13-30(25(31)14-19-6-5-11-28-17-19)18-22(26(29)32)15-20-7-2-3-10-24(20)21-8-4-9-23(27)16-21/h2-11,16-17,22H,12-15,18H2,1H3/t22-/m0/s1
InChIKeyONWKFIORQMHJJA-QFIPXVFZSA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230128
1-[(4-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230121
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
CID 92610796
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230214
(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608542
(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92578958
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one (CID 92608520) is (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one is CN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O.
What is the InChIKey of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one?
The InChIKey is ONWKFIORQMHJJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-29-12-13-30(25(31)14-19-6-5-11-28-17-19)18-22(26(29)32)15-20-7-2-3-10-24(20)21-8-4-9-23(27)16-21/h2-11,16-17,22H,12-15,18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one?
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one has a molecular weight of 431.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92608520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).