[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

C25H24N2O3 — CID 36615147

IUPAC[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H24N2O3/c28-24(20-8-3-1-4-9-20)26-16-7-17-27(19-18-26)25(29)21-12-14-23(15-13-21)30-22-10-5-2-6-11-22/h1-6,8-15H,7,16-19H2
InChIKeyDTIUDQPFIQBTAD-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.47
Rot. Bonds4

About [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 36615147) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID36615147
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H24N2O3/c28-24(20-8-3-1-4-9-20)26-16-7-17-27(19-18-26)25(29)21-12-14-23(15-13-21)30-22-10-5-2-6-11-22/h1-6,8-15H,7,16-19H2
InChIKeyDTIUDQPFIQBTAD-UHFFFAOYSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410
4-phenoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532346
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 86275091
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 36615147) is [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is DTIUDQPFIQBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-24(20-8-3-1-4-9-20)26-16-7-17-27(19-18-26)25(29)21-12-14-23(15-13-21)30-22-10-5-2-6-11-22/h1-6,8-15H,7,16-19H2.
What are the key properties of [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 400.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 36615147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).