(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone

C26H25FN4O — CID 42750082

IUPAC(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H25FN4O/c1-29-11-5-8-25(29)24-17-22(21-16-20(27)9-10-23(21)28-24)26(32)31-14-12-30(13-15-31)18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeyDTIPNPDIRJWURS-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.34
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone (PubChem CID 42750082) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
PubChem CID42750082
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H25FN4O/c1-29-11-5-8-25(29)24-17-22(21-16-20(27)9-10-23(21)28-24)26(32)31-14-12-30(13-15-31)18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeyDTIPNPDIRJWURS-UHFFFAOYSA-N
XLogP4.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42750074
(4-benzylpiperidin-1-yl)-[6-methyl-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
CID 42749610
[6-methyl-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42749623
N-(1,2-diphenylethyl)-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42659190
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19518878
6-fluoro-N-(2-fluorophenyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750067
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 3548276
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
1-[4-[2-(3,4-dimethylphenyl)-6-fluoroquinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 42750169
(7-fluoro-2-methylquinolin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 39503809
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518944

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone (CID 42750082) is (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2cc(F)ccc2n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone?
The InChIKey is DTIPNPDIRJWURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-29-11-5-8-25(29)24-17-22(21-16-20(27)9-10-23(21)28-24)26(32)31-14-12-30(13-15-31)18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone has a molecular weight of 428.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 42750082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).