(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

C20H19ClF2N2O — CID 53326232

IUPAC(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C20H19ClF2N2O/c1-9-12-15(22)13(11-6-4-5-10-7-8-24-17(10)11)16(23)14(21)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
InChIKeyOKAULKUIKJJWBO-ZRNGKTOUSA-N
MW376.83 g/mol
LogP5.43
Rot. Bonds1

About (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53326232) has the molecular formula C20H19ClF2N2O and a molecular weight of 376.83 g/mol. Its IUPAC name is (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53326232
Molecular FormulaC20H19ClF2N2O
Molecular Weight376.83 g/mol
Exact Mass376.12
IUPAC Name(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C20H19ClF2N2O/c1-9-12-15(22)13(11-6-4-5-10-7-8-24-17(10)11)16(23)14(21)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
InChIKeyOKAULKUIKJJWBO-ZRNGKTOUSA-N
XLogP5.43
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.83
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (CID 53326232) is (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is OKAULKUIKJJWBO-ZRNGKTOUSA-N. The full InChI is InChI=1S/C20H19ClF2N2O/c1-9-12-15(22)13(11-6-4-5-10-7-8-24-17(10)11)16(23)14(21)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1.
What are the key properties of (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 376.83 g/mol, XLogP of 5.43, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53326232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).