(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C22H18ClFN4O3 — CID 169423300

IUPAC(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m0/s1
InChIKeyZCROYMPHCXUWGH-SFHVURJKSA-N
MW440.86 g/mol
LogP2.95
Rot. Bonds4

About (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423300) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423300
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m0/s1
InChIKeyZCROYMPHCXUWGH-SFHVURJKSA-N
XLogP2.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 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

(4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169408337
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423254
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423253
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423344
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4R)-6-chloro-N-(2,6-naphthyridin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906883

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423300) is (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZCROYMPHCXUWGH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m0/s1.
What are the key properties of (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).