[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone

C23H22F2N2O — CID 121146282

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C23H22F2N2O/c24-20-8-4-16(5-9-20)18-3-1-2-12-27(15-18)23(28)22-13-19(14-26-22)17-6-10-21(25)11-7-17/h4-11,13-14,18,26H,1-3,12,15H2
InChIKeyOKSHAHACHWPTSW-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.37
Rot. Bonds3

About [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone

[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone (PubChem CID 121146282) has the molecular formula C23H22F2N2O and a molecular weight of 380.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
PubChem CID121146282
Molecular FormulaC23H22F2N2O
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C23H22F2N2O/c24-20-8-4-16(5-9-20)18-3-1-2-12-27(15-18)23(28)22-13-19(14-26-22)17-6-10-21(25)11-7-17/h4-11,13-14,18,26H,1-3,12,15H2
InChIKeyOKSHAHACHWPTSW-UHFFFAOYSA-N
XLogP5.37
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356808
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257413
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 119102331
(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
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
CID 90586698
[(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
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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone (CID 121146282) is [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is OKSHAHACHWPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O/c24-20-8-4-16(5-9-20)18-3-1-2-12-27(15-18)23(28)22-13-19(14-26-22)17-6-10-21(25)11-7-17/h4-11,13-14,18,26H,1-3,12,15H2.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 380.44 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 121146282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).