4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C28H31N3O3 — CID 45160042

IUPAC4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C(CCCc1ccccc1)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1
InChIInChI=1S/C28H31N3O3/c32-27(15-7-13-23-9-3-1-4-10-23)31-20-26(34-22-24-11-5-2-6-12-24)19-30(28(33)21-31)18-25-14-8-16-29-17-25/h1-6,8-12,14,16-17,26H,7,13,15,18-22H2
InChIKeyBRZLQLSRHLQKFS-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.86
Rot. Bonds9

About 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45160042) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45160042
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C(CCCc1ccccc1)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1
InChIInChI=1S/C28H31N3O3/c32-27(15-7-13-23-9-3-1-4-10-23)31-20-26(34-22-24-11-5-2-6-12-24)19-30(28(33)21-31)18-25-14-8-16-29-17-25/h1-6,8-12,14,16-17,26H,7,13,15,18-22H2
InChIKeyBRZLQLSRHLQKFS-UHFFFAOYSA-N
XLogP3.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
4-(4-phenylmethoxypiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 131915998

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45160042) is 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C(CCCc1ccccc1)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1.
What is the InChIKey of 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is BRZLQLSRHLQKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-27(15-7-13-23-9-3-1-4-10-23)31-20-26(34-22-24-11-5-2-6-12-24)19-30(28(33)21-31)18-25-14-8-16-29-17-25/h1-6,8-12,14,16-17,26H,7,13,15,18-22H2.
What are the key properties of 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 457.57 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).