6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H22ClFN4O3 — CID 169423254

IUPAC6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1
InChIInChI=1S/C25H22ClFN4O3/c26-15-4-6-19-20(9-15)21(12-31(25(19)34)13-23(32)29-17-2-1-3-17)24(33)30-22-11-28-10-14-8-16(27)5-7-18(14)22/h4-11,17,21H,1-3,12-13H2,(H,29,32)(H,30,33)
InChIKeySTZSBRRDDUYBKQ-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.87
Rot. Bonds5

About 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423254) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423254
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1
InChIInChI=1S/C25H22ClFN4O3/c26-15-4-6-19-20(9-15)21(12-31(25(19)34)13-23(32)29-17-2-1-3-17)24(33)30-22-11-28-10-14-8-16(27)5-7-18(14)22/h4-11,17,21H,1-3,12-13H2,(H,29,32)(H,30,33)
InChIKeySTZSBRRDDUYBKQ-UHFFFAOYSA-N
XLogP3.87
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423253
(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423300
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344
(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-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
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)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-cyclohexylacetamide
CID 113201443
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-cycloheptylacetamide
CID 46249807

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423254) is 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1.
What is the InChIKey of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is STZSBRRDDUYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c26-15-4-6-19-20(9-15)21(12-31(25(19)34)13-23(32)29-17-2-1-3-17)24(33)30-22-11-28-10-14-8-16(27)5-7-18(14)22/h4-11,17,21H,1-3,12-13H2,(H,29,32)(H,30,33).
What are the key properties of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).