2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone

C26H22ClFN2O — CID 157323924

IUPAC2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
SMILES[C-]#[N+]c1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C26H22ClFN2O/c1-29-24-14-23-20(13-22(24)28)19(8-11-30-23)17-6-9-26(10-7-17)15-21(26)25(31)12-16-2-4-18(27)5-3-16/h2-5,8,11,13-14,17,21H,6-7,9-10,12,15H2
InChIKeyBEMISQGKWGNLIY-UHFFFAOYSA-N
MW432.93 g/mol
LogP7.05
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone

2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone (PubChem CID 157323924) has the molecular formula C26H22ClFN2O and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
PubChem CID157323924
Molecular FormulaC26H22ClFN2O
Molecular Weight432.93 g/mol
Exact Mass432.14
IUPAC Name2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
SMILES[C-]#[N+]c1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C26H22ClFN2O/c1-29-24-14-23-20(13-22(24)28)19(8-11-30-23)17-6-9-26(10-7-17)15-21(26)25(31)12-16-2-4-18(27)5-3-16/h2-5,8,11,13-14,17,21H,6-7,9-10,12,15H2
InChIKeyBEMISQGKWGNLIY-UHFFFAOYSA-N
XLogP7.05
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-[(2S)-6-(1,6-naphthyridin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 158812272
(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
2-(4-fluorophenyl)-1-[8-(6-fluoroquinolin-4-yl)-2-methyl-2-azaspiro[4.5]decan-4-yl]ethanone
CID 160791407
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide
CID 160934248
(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 147211398
N-[(4-chlorophenyl)methyl]-4-(6-fluoroquinolin-4-yl)cyclohexane-1-carboxamide
CID 121318796
4-chloro-N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]benzamide
CID 121329957
4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide
CID 142578317
(2S)-N-pyridin-2-yl-6-quinolin-4-ylspiro[2.5]octane-2-carboxamide
CID 155011627
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone (CID 157323924) is 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone is [C-]#[N+]c1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The InChIKey is BEMISQGKWGNLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O/c1-29-24-14-23-20(13-22(24)28)19(8-11-30-23)17-6-9-26(10-7-17)15-21(26)25(31)12-16-2-4-18(27)5-3-16/h2-5,8,11,13-14,17,21H,6-7,9-10,12,15H2.
What are the key properties of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone has a molecular weight of 432.93 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-isocyanoquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone is sourced from PubChem (CID 157323924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).