[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone

C21H22F2N2O4 — CID 78848632

IUPAC[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-28-17-10-5-9-16(18(17)29-21(22)23)20(27)25-12-6-11-24(13-14-25)19(26)15-7-3-2-4-8-15/h2-5,7-10,21H,6,11-14H2,1H3
InChIKeyLRZATKDRHBHOLE-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.28
Rot. Bonds5

About [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 78848632) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID78848632
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-28-17-10-5-9-16(18(17)29-21(22)23)20(27)25-12-6-11-24(13-14-25)19(26)15-7-3-2-4-8-15/h2-5,7-10,21H,6,11-14H2,1H3
InChIKeyLRZATKDRHBHOLE-UHFFFAOYSA-N
XLogP3.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55679204
(3R)-1-[2-(difluoromethoxy)-3-methoxybenzoyl]piperidine-3-carboxamide
CID 94870214
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55339570
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 55510978
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 78848632) is [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone is COc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1OC(F)F.
What is the InChIKey of [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is LRZATKDRHBHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-28-17-10-5-9-16(18(17)29-21(22)23)20(27)25-12-6-11-24(13-14-25)19(26)15-7-3-2-4-8-15/h2-5,7-10,21H,6,11-14H2,1H3.
What are the key properties of [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 404.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 78848632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).