(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol

C26H28FNO3 — CID 90827311

IUPAC(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
SMILESCc1cccc2c(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@@H](O)CCO)c(C3CC3)nc12
InChIInChI=1S/C26H28FNO3/c1-16-3-2-4-22-24(17-7-9-19(27)10-8-17)23(26(18-5-6-18)28-25(16)22)12-11-20(30)15-21(31)13-14-29/h2-4,7-12,18,20-21,29-31H,5-6,13-15H2,1H3/t20-,21+/m1/s1
InChIKeyOMLUNDZTSXRLTJ-RTWAWAEBSA-N
MW421.51 g/mol
LogP4.73
Rot. Bonds8

About (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol

(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol (PubChem CID 90827311) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol.

Molecular Properties

Compound Name(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
PubChem CID90827311
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
SMILESCc1cccc2c(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@@H](O)CCO)c(C3CC3)nc12
InChIInChI=1S/C26H28FNO3/c1-16-3-2-4-22-24(17-7-9-19(27)10-8-17)23(26(18-5-6-18)28-25(16)22)12-11-20(30)15-21(31)13-14-29/h2-4,7-12,18,20-21,29-31H,5-6,13-15H2,1H3/t20-,21+/m1/s1
InChIKeyOMLUNDZTSXRLTJ-RTWAWAEBSA-N
XLogP4.73
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol?
The IUPAC name of (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol (CID 90827311) is (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol.
What is the SMILES notation for (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol?
The canonical SMILES for (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol is Cc1cccc2c(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@@H](O)CCO)c(C3CC3)nc12.
What is the InChIKey of (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol?
The InChIKey is OMLUNDZTSXRLTJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-16-3-2-4-22-24(17-7-9-19(27)10-8-17)23(26(18-5-6-18)28-25(16)22)12-11-20(30)15-21(31)13-14-29/h2-4,7-12,18,20-21,29-31H,5-6,13-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol?
(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol has a molecular weight of 421.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol is sourced from PubChem (CID 90827311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).