[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone

C21H23F2NO2 — CID 126442579

IUPAC[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
SMILESCOc1c(F)cc(-c2ccc(C(=O)N3CCC[C@H](C)CC3)cc2)cc1F
InChIInChI=1S/C21H23F2NO2/c1-14-4-3-10-24(11-9-14)21(25)16-7-5-15(6-8-16)17-12-18(22)20(26-2)19(23)13-17/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyCRRULGTVLFBOOG-AWEZNQCLSA-N
MW359.42 g/mol
LogP4.90
Rot. Bonds3

About [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone

[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone (PubChem CID 126442579) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
PubChem CID126442579
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
SMILESCOc1c(F)cc(-c2ccc(C(=O)N3CCC[C@H](C)CC3)cc2)cc1F
InChIInChI=1S/C21H23F2NO2/c1-14-4-3-10-24(11-9-14)21(25)16-7-5-15(6-8-16)17-12-18(22)20(26-2)19(23)13-17/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyCRRULGTVLFBOOG-AWEZNQCLSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
[3,5-difluoro-4-(methylamino)phenyl]-(4-methylazepan-1-yl)methanone
CID 63626543
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
CID 119349636
N'-hydroxy-4-(4-methylazepane-1-carbonyl)benzenecarboximidamide
CID 77002526
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
(4-methylazepan-1-yl)-[4-(propylamino)phenyl]methanone
CID 63626184
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone?
The IUPAC name of [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone (CID 126442579) is [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone.
What is the SMILES notation for [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone?
The canonical SMILES for [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone is COc1c(F)cc(-c2ccc(C(=O)N3CCC[C@H](C)CC3)cc2)cc1F.
What is the InChIKey of [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone?
The InChIKey is CRRULGTVLFBOOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-14-4-3-10-24(11-9-14)21(25)16-7-5-15(6-8-16)17-12-18(22)20(26-2)19(23)13-17/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone?
[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone has a molecular weight of 359.42 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 126442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).