[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone

C20H22FNO — CID 90608748

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO/c1-15-5-4-7-17(13-15)20(23)22-12-3-2-6-18(14-22)16-8-10-19(21)11-9-16/h4-5,7-11,13,18H,2-3,6,12,14H2,1H3
InChIKeyGMGDYYXPGUASQS-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.54
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone

[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 90608748) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
PubChem CID90608748
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO/c1-15-5-4-7-17(13-15)20(23)22-12-3-2-6-18(14-22)16-8-10-19(21)11-9-16/h4-5,7-11,13,18H,2-3,6,12,14H2,1H3
InChIKeyGMGDYYXPGUASQS-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone (CID 90608748) is [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)c1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is GMGDYYXPGUASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-15-5-4-7-17(13-15)20(23)22-12-3-2-6-18(14-22)16-8-10-19(21)11-9-16/h4-5,7-11,13,18H,2-3,6,12,14H2,1H3.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone?
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 311.40 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 90608748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).