(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol

C21H27ClFNO — CID 71193645

IUPAC(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol
SMILESC[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(F)cc(Cl)c2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C21H27ClFNO/c1-13(12-25)8-9-17-14(2)18-10-16(23)11-19(22)21(18)24-20(17)15-6-4-3-5-7-15/h3-6,10-11,13-15,17,20,24-25H,7-9,12H2,1-2H3/t13-,14+,15?,17-,20+/m1/s1
InChIKeyLASNOFFXUABOHR-JNVLKYLSSA-N
MW363.90 g/mol
LogP5.53
Rot. Bonds5

About (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol

(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol (PubChem CID 71193645) has the molecular formula C21H27ClFNO and a molecular weight of 363.90 g/mol. Its IUPAC name is (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol
PubChem CID71193645
Molecular FormulaC21H27ClFNO
Molecular Weight363.90 g/mol
Exact Mass363.18
IUPAC Name(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol
SMILESC[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(F)cc(Cl)c2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C21H27ClFNO/c1-13(12-25)8-9-17-14(2)18-10-16(23)11-19(22)21(18)24-20(17)15-6-4-3-5-7-15/h3-6,10-11,13-15,17,20,24-25H,7-9,12H2,1-2H3/t13-,14+,15?,17-,20+/m1/s1
InChIKeyLASNOFFXUABOHR-JNVLKYLSSA-N
XLogP5.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.90
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol?
The IUPAC name of (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol (CID 71193645) is (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol?
The canonical SMILES for (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol is C[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(F)cc(Cl)c2N[C@H]1C1C=CC=CC1.
What is the InChIKey of (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol?
The InChIKey is LASNOFFXUABOHR-JNVLKYLSSA-N. The full InChI is InChI=1S/C21H27ClFNO/c1-13(12-25)8-9-17-14(2)18-10-16(23)11-19(22)21(18)24-20(17)15-6-4-3-5-7-15/h3-6,10-11,13-15,17,20,24-25H,7-9,12H2,1-2H3/t13-,14+,15?,17-,20+/m1/s1.
What are the key properties of (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol?
(2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol has a molecular weight of 363.90 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S,3R,4S)-8-chloro-2-cyclohexa-2,4-dien-1-yl-6-fluoro-4-methyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 71193645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).