[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

C18H22FN3O2 — CID 99903022

IUPAC[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O2/c1-21-12-16(17(20-21)24-2)18(23)22-10-4-3-5-14(11-22)13-6-8-15(19)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyLKEYYXQAUCEPOP-CQSZACIVSA-N
MW331.39 g/mol
LogP2.98
Rot. Bonds3

About [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (PubChem CID 99903022) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
PubChem CID99903022
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O2/c1-21-12-16(17(20-21)24-2)18(23)22-10-4-3-5-14(11-22)13-6-8-15(19)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyLKEYYXQAUCEPOP-CQSZACIVSA-N
XLogP2.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-1-methylpyrazol-4-yl)-(3-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 131703866
(3-methoxy-1-methylpyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 155954055
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 40805287
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (CID 99903022) is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone is COc1nn(C)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The InChIKey is LKEYYXQAUCEPOP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-12-16(17(20-21)24-2)18(23)22-10-4-3-5-14(11-22)13-6-8-15(19)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 99903022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).