[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone

C22H25F2NO4 — CID 31796792

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C22H25F2NO4/c1-27-17-10-7-15(8-11-17)18-6-4-3-5-13-25(18)21(26)16-9-12-19(29-22(23)24)20(14-16)28-2/h7-12,14,18,22H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyZJKJCMHIRCBFEQ-GOSISDBHSA-N
MW405.44 g/mol
LogP5.06
Rot. Bonds6

About [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone

[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 31796792) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID31796792
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C22H25F2NO4/c1-27-17-10-7-15(8-11-17)18-6-4-3-5-13-25(18)21(26)16-9-12-19(29-22(23)24)20(14-16)28-2/h7-12,14,18,22H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyZJKJCMHIRCBFEQ-GOSISDBHSA-N
XLogP5.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 17429655
[2-(4-fluorophenyl)piperidin-1-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 70772344
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
[2-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119435560
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 31796792) is [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC(F)F)c(OC)c2)cc1.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is ZJKJCMHIRCBFEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-27-17-10-7-15(8-11-17)18-6-4-3-5-13-25(18)21(26)16-9-12-19(29-22(23)24)20(14-16)28-2/h7-12,14,18,22H,3-6,13H2,1-2H3/t18-/m1/s1.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 405.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 31796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).