(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

C52H58F2N4O3 — CID 159102144

IUPAC(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)CCCC2)c1cnc2cc(F)ccc2c1.OC(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C27H31FN2O2.C25H27FN2O/c28-23-13-11-21-15-22(18-29-26(21)17-23)20(16-27(31)32)8-3-1-2-4-9-24-14-12-19-7-5-6-10-25(19)30-24;26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22/h11-15,17-18,20H,1-10,16H2,(H,31,32);9-17,23,29H,1-8H2/b;14-9+
InChIKeyKDKOJPCUTZNVQQ-FMNFJHJGSA-N
MW825.06 g/mol
LogP11.83
Rot. Bonds17

About (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (PubChem CID 159102144) has the molecular formula C52H58F2N4O3 and a molecular weight of 825.06 g/mol. Its IUPAC name is (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
PubChem CID159102144
Molecular FormulaC52H58F2N4O3
Molecular Weight825.06 g/mol
Exact Mass824.45
IUPAC Name(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)CCCC2)c1cnc2cc(F)ccc2c1.OC(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C27H31FN2O2.C25H27FN2O/c28-23-13-11-21-15-22(18-29-26(21)17-23)20(16-27(31)32)8-3-1-2-4-9-24-14-12-19-7-5-6-10-25(19)30-24;26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22/h11-15,17-18,20H,1-10,16H2,(H,31,32);9-17,23,29H,1-8H2/b;14-9+
InChIKeyKDKOJPCUTZNVQQ-FMNFJHJGSA-N
XLogP11.83
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.06
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid with MolForge

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Related Compounds

3-(7-methylquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 157320941
(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
CID 157113050
7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 161220409
CID 157215227
CID 157215227
acetonitrile;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;7-fluoro-3-methoxyquinoline;(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-one
CID 159091469
3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 142446658
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one
CID 123151596
3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 58230523
(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 165103307
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 159953940

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?
The IUPAC name of (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (CID 159102144) is (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.
What is the SMILES notation for (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?
The canonical SMILES for (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is O=C(O)CC(CCCCCCc1ccc2c(n1)CCCC2)c1cnc2cc(F)ccc2c1.OC(/C=C/c1cnc2cc(F)ccc2c1)CCCCc1ccc2c(n1)CCCC2.
What is the InChIKey of (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?
The InChIKey is KDKOJPCUTZNVQQ-FMNFJHJGSA-N. The full InChI is InChI=1S/C27H31FN2O2.C25H27FN2O/c28-23-13-11-21-15-22(18-29-26(21)17-23)20(16-27(31)32)8-3-1-2-4-9-24-14-12-19-7-5-6-10-25(19)30-24;26-21-12-10-20-15-18(17-27-25(20)16-21)9-14-23(29)7-3-2-6-22-13-11-19-5-1-4-8-24(19)28-22/h11-15,17-18,20H,1-10,16H2,(H,31,32);9-17,23,29H,1-8H2/b;14-9+.
What are the key properties of (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?
(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid has a molecular weight of 825.06 g/mol, XLogP of 11.83, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is sourced from PubChem (CID 159102144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).