[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

C23H24FN3O — CID 99873260

IUPAC[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3O/c24-22-10-8-19(9-11-22)21-3-1-2-13-27(16-21)23(28)20-6-4-18(5-7-20)15-26-14-12-25-17-26/h4-12,14,17,21H,1-3,13,15-16H2/t21-/m1/s1
InChIKeyZNFTYDAOBLVOJK-OAQYLSRUSA-N
MW377.46 g/mol
LogP4.48
Rot. Bonds4

About [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 99873260) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID99873260
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3O/c24-22-10-8-19(9-11-22)21-3-1-2-13-27(16-21)23(28)20-6-4-18(5-7-20)15-26-14-12-25-17-26/h4-12,14,17,21H,1-3,13,15-16H2/t21-/m1/s1
InChIKeyZNFTYDAOBLVOJK-OAQYLSRUSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505298
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55719379
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
1-[1-[4-(imidazol-1-ylmethyl)benzoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154036
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
[1-(4-fluorobenzoyl)piperidin-3-yl]-imidazol-1-ylmethanone
CID 58485469
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100644530
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 122260177

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (CID 99873260) is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2ccnc2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is ZNFTYDAOBLVOJK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24FN3O/c24-22-10-8-19(9-11-22)21-3-1-2-13-27(16-21)23(28)20-6-4-18(5-7-20)15-26-14-12-25-17-26/h4-12,14,17,21H,1-3,13,15-16H2/t21-/m1/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 377.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 99873260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).