(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline

C21H17ClF2N2 — CID 166083148

IUPAC(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
SMILESCc1ccc2c(c1Cl)[C@H](C)[C@H](C)N=C2c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C21H17ClF2N2/c1-10-4-6-15-17(18(10)22)11(2)12(3)26-20(15)14-8-13-5-7-16(23)19(24)21(13)25-9-14/h4-9,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyQDHXPYGOGCRYGD-NEPJUHHUSA-N
MW370.83 g/mol
LogP5.82
Rot. Bonds1

About (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline

(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline (PubChem CID 166083148) has the molecular formula C21H17ClF2N2 and a molecular weight of 370.83 g/mol. Its IUPAC name is (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
PubChem CID166083148
Molecular FormulaC21H17ClF2N2
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
SMILESCc1ccc2c(c1Cl)[C@H](C)[C@H](C)N=C2c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C21H17ClF2N2/c1-10-4-6-15-17(18(10)22)11(2)12(3)26-20(15)14-8-13-5-7-16(23)19(24)21(13)25-9-14/h4-9,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyQDHXPYGOGCRYGD-NEPJUHHUSA-N
XLogP5.82
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 171488615
5-fluoro-3,4-dimethyl-1-quinolin-3-yl-3,4-dihydroisoquinoline
CID 71424797
(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
CID 171619599
7,8-difluoro-3-propan-2-ylquinoline
CID 168882990
4-benzyl-2-(7,8-difluoroquinolin-3-yl)-6-methyl-5,6-dihydro-4H-1,3-oxazine
CID 162489318
8-chloro-7-methylquinolin-3-ol
CID 130495707
7,8-difluoroquinoline-3-carbothialdehyde;ethane
CID 142890339
7,8-difluoro-3-methylquinolin-2-amine
CID 63232819
4-chloro-5-fluoro-3,8-dimethylquinoline
CID 171373227
7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392469
7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490026
3,8-bis(4-fluorophenyl)-1,10-phenanthroline;rhenium
CID 59104701

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The IUPAC name of (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline (CID 166083148) is (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The canonical SMILES for (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline is Cc1ccc2c(c1Cl)[C@H](C)[C@H](C)N=C2c1cnc2c(F)c(F)ccc2c1.
What is the InChIKey of (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The InChIKey is QDHXPYGOGCRYGD-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H17ClF2N2/c1-10-4-6-15-17(18(10)22)11(2)12(3)26-20(15)14-8-13-5-7-16(23)19(24)21(13)25-9-14/h4-9,11-12H,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline has a molecular weight of 370.83 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 166083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).