(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline

C21H18BrFN2 — CID 171488615

IUPAC(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
SMILESCc1ccc2c(c1Br)[C@H](C)[C@H](C)N=C2c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H18BrFN2/c1-11-7-8-16-18(19(11)22)12(2)13(3)25-20(16)15-9-14-5-4-6-17(23)21(14)24-10-15/h4-10,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeyUVCLRLJWPSRMFH-OLZOCXBDSA-N
MW397.29 g/mol
LogP5.79
Rot. Bonds1

About (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline

(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline (PubChem CID 171488615) has the molecular formula C21H18BrFN2 and a molecular weight of 397.29 g/mol. Its IUPAC name is (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
PubChem CID171488615
Molecular FormulaC21H18BrFN2
Molecular Weight397.29 g/mol
Exact Mass396.06
IUPAC Name(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
SMILESCc1ccc2c(c1Br)[C@H](C)[C@H](C)N=C2c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H18BrFN2/c1-11-7-8-16-18(19(11)22)12(2)13(3)25-20(16)15-9-14-5-4-6-17(23)21(14)24-10-15/h4-10,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeyUVCLRLJWPSRMFH-OLZOCXBDSA-N
XLogP5.79
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.29
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 166083148
5-fluoro-3,4-dimethyl-1-quinolin-3-yl-3,4-dihydroisoquinoline
CID 71424797
9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
CID 67114177
4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392471
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
4-(8-fluoroquinolin-3-yl)-1,2,2-trimethylquinazoline
CID 167451965
7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392469
2-[3-(8-fluoroquinolin-3-yl)-4-pyridinyl]propan-1-ol
CID 167843526
(8-fluoroquinolin-3-yl)boronic acid
CID 67114195
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
3-(1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl)-8-fluoroquinoline
CID 176667061
(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
CID 171619599

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The IUPAC name of (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline (CID 171488615) is (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The canonical SMILES for (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline is Cc1ccc2c(c1Br)[C@H](C)[C@H](C)N=C2c1cnc2c(F)cccc2c1.
What is the InChIKey of (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
The InChIKey is UVCLRLJWPSRMFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H18BrFN2/c1-11-7-8-16-18(19(11)22)12(2)13(3)25-20(16)15-9-14-5-4-6-17(23)21(14)24-10-15/h4-10,12-13H,1-3H3/t12-,13+/m1/s1.
What are the key properties of (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline?
(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline has a molecular weight of 397.29 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 171488615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).