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

C24H27FN2O3 — CID 59134311

IUPAC(3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(CO)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-14-10-17(13-28)27-20-11-19-21(12-18(14)20)30-24(2,3)23(29)22(19)26-9-8-15-4-6-16(25)7-5-15/h4-7,10-12,22-23,26,28-29H,8-9,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyWEPXBRHBWVVKAZ-XZOQPEGZSA-N
MW410.49 g/mol
LogP3.58
Rot. Bonds5

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

(3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 59134311) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID59134311
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(CO)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-14-10-17(13-28)27-20-11-19-21(12-18(14)20)30-24(2,3)23(29)22(19)26-9-8-15-4-6-16(25)7-5-15/h4-7,10-12,22-23,26,28-29H,8-9,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyWEPXBRHBWVVKAZ-XZOQPEGZSA-N
XLogP3.58
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 59134311) is (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is WEPXBRHBWVVKAZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-14-10-17(13-28)27-20-11-19-21(12-18(14)20)30-24(2,3)23(29)22(19)26-9-8-15-4-6-16(25)7-5-15/h4-7,10-12,22-23,26,28-29H,8-9,13H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
(3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 410.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(4-fluorophenyl)ethylamino]-7-(hydroxymethyl)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 59134311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).