(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol

C23H24ClFN2O3 — CID 59646757

IUPAC(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol
SMILESCc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN2O3/c1-13-10-20(24)27(29)18-11-17-19(12-16(13)18)30-23(2,3)22(28)21(17)26-9-8-14-4-6-15(25)7-5-14/h4-7,10-12,21-22,26,28H,8-9H2,1-3H3/t21-,22+/m0/s1
InChIKeyYJGGNEJJOHFCPG-FCHUYYIVSA-N
MW430.91 g/mol
LogP3.98
Rot. Bonds4

About (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol

(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol (PubChem CID 59646757) has the molecular formula C23H24ClFN2O3 and a molecular weight of 430.91 g/mol. Its IUPAC name is (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol.

Molecular Properties

Compound Name(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol
PubChem CID59646757
Molecular FormulaC23H24ClFN2O3
Molecular Weight430.91 g/mol
Exact Mass430.15
IUPAC Name(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol
SMILESCc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN2O3/c1-13-10-20(24)27(29)18-11-17-19(12-16(13)18)30-23(2,3)22(28)21(17)26-9-8-14-4-6-15(25)7-5-14/h4-7,10-12,21-22,26,28H,8-9H2,1-3H3/t21-,22+/m0/s1
InChIKeyYJGGNEJJOHFCPG-FCHUYYIVSA-N
XLogP3.98
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol?
The IUPAC name of (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol (CID 59646757) is (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol.
What is the SMILES notation for (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol?
The canonical SMILES for (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol is Cc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol?
The InChIKey is YJGGNEJJOHFCPG-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H24ClFN2O3/c1-13-10-20(24)27(29)18-11-17-19(12-16(13)18)30-23(2,3)22(28)21(17)26-9-8-14-4-6-15(25)7-5-14/h4-7,10-12,21-22,26,28H,8-9H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol?
(3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol has a molecular weight of 430.91 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-chloro-4-[2-(4-fluorophenyl)ethylamino]-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-3-ol is sourced from PubChem (CID 59646757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).