2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline

C26H26FNO2 — CID 175698373

IUPAC2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline
SMILESCC1(C)OCC[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H26FNO2/c1-26(2)29-16-15-20(30-26)13-14-22-24(17-9-11-19(27)12-10-17)21-5-3-4-6-23(21)28-25(22)18-7-8-18/h3-6,9-14,18,20H,7-8,15-16H2,1-2H3/t20-/m1/s1
InChIKeyXWKMUAWLQBJIMH-HXUWFJFHSA-N
MW403.50 g/mol
LogP6.47
Rot. Bonds4

About 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline

2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline (PubChem CID 175698373) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline.

Molecular Properties

Compound Name2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline
PubChem CID175698373
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline
SMILESCC1(C)OCC[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H26FNO2/c1-26(2)29-16-15-20(30-26)13-14-22-24(17-9-11-19(27)12-10-17)21-5-3-4-6-23(21)28-25(22)18-7-8-18/h3-6,9-14,18,20H,7-8,15-16H2,1-2H3/t20-/m1/s1
InChIKeyXWKMUAWLQBJIMH-HXUWFJFHSA-N
XLogP6.47
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline 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-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 67778120
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
2-cyclopropyl-4-(4-fluorophenyl)-3-(2-methylsulfanylethenyl)quinoline
CID 123797068
tert-butyl 2-[(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 94047505
N-butyl-2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 24825872
N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 91011919
(E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-en-1-ol
CID 15480490
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline
CID 162286872
2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-amine
CID 163732207
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 59768004

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline?
The IUPAC name of 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline (CID 175698373) is 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline.
What is the SMILES notation for 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline?
The canonical SMILES for 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline is CC1(C)OCC[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1.
What is the InChIKey of 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline?
The InChIKey is XWKMUAWLQBJIMH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-26(2)29-16-15-20(30-26)13-14-22-24(17-9-11-19(27)12-10-17)21-5-3-4-6-23(21)28-25(22)18-7-8-18/h3-6,9-14,18,20H,7-8,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline?
2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline has a molecular weight of 403.50 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline is sourced from PubChem (CID 175698373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).