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

C24H29FN2O — CID 135115736

IUPAC[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(CN2CCCCCC2)c1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O/c25-23-10-8-20(9-11-23)22-12-15-27(18-22)24(28)21-7-5-6-19(16-21)17-26-13-3-1-2-4-14-26/h5-11,16,22H,1-4,12-15,17-18H2
InChIKeyHJZGPQICONJJDK-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.83
Rot. Bonds4

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

[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 135115736) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID135115736
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(CN2CCCCCC2)c1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O/c25-23-10-8-20(9-11-23)22-12-15-27(18-22)24(28)21-7-5-6-19(16-21)17-26-13-3-1-2-4-14-26/h5-11,16,22H,1-4,12-15,17-18H2
InChIKeyHJZGPQICONJJDK-UHFFFAOYSA-N
XLogP4.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-fluorophenyl)morpholin-4-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 47517184
3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
CID 72855149

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 135115736) is [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(CN2CCCCCC2)c1)N1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is HJZGPQICONJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O/c25-23-10-8-20(9-11-23)22-12-15-27(18-22)24(28)21-7-5-6-19(16-21)17-26-13-3-1-2-4-14-26/h5-11,16,22H,1-4,12-15,17-18H2.
What are the key properties of [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 380.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135115736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).