(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol

C26H26F2N4O — CID 68952788

IUPAC(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@@H](NCc3ccccn3)[C@H](O)C(C)(C)N4)cccc12
InChIInChI=1S/C26H26F2N4O/c1-14-12-30-23-16(14)8-6-9-17(23)20-18(27)11-19-21(22(20)28)24(25(33)26(2,3)32-19)31-13-15-7-4-5-10-29-15/h4-12,24-25,30-33H,13H2,1-3H3/t24-,25+/m1/s1
InChIKeyLCKPZZVYBVHDGF-RPBOFIJWSA-N
MW448.52 g/mol
LogP5.21
Rot. Bonds4

About (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol

(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68952788) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68952788
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@@H](NCc3ccccn3)[C@H](O)C(C)(C)N4)cccc12
InChIInChI=1S/C26H26F2N4O/c1-14-12-30-23-16(14)8-6-9-17(23)20-18(27)11-19-21(22(20)28)24(25(33)26(2,3)32-19)31-13-15-7-4-5-10-29-15/h4-12,24-25,30-33H,13H2,1-3H3/t24-,25+/m1/s1
InChIKeyLCKPZZVYBVHDGF-RPBOFIJWSA-N
XLogP5.21
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol (CID 68952788) is (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol is Cc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@@H](NCc3ccccn3)[C@H](O)C(C)(C)N4)cccc12.
What is the InChIKey of (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is LCKPZZVYBVHDGF-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-14-12-30-23-16(14)8-6-9-17(23)20-18(27)11-19-21(22(20)28)24(25(33)26(2,3)32-19)31-13-15-7-4-5-10-29-15/h4-12,24-25,30-33H,13H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol?
(3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 448.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-4-(pyridin-2-ylmethylamino)-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68952788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).