(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

C19H14Cl2FN3O — CID 156906278

IUPAC(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m0/s1
InChIKeyNUXDKRDLDDGPBW-LBPRGKRZSA-N
MW390.25 g/mol
LogP5.22
Rot. Bonds2

About (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide (PubChem CID 156906278) has the molecular formula C19H14Cl2FN3O and a molecular weight of 390.25 g/mol. Its IUPAC name is (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
PubChem CID156906278
Molecular FormulaC19H14Cl2FN3O
Molecular Weight390.25 g/mol
Exact Mass389.05
IUPAC Name(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m0/s1
InChIKeyNUXDKRDLDDGPBW-LBPRGKRZSA-N
XLogP5.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The IUPAC name of (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide (CID 156906278) is (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide.
What is the SMILES notation for (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The canonical SMILES for (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide is O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21.
What is the InChIKey of (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The InChIKey is NUXDKRDLDDGPBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m0/s1.
What are the key properties of (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide?
(4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide has a molecular weight of 390.25 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide is sourced from PubChem (CID 156906278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).