6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

C27H26ClF2N3O4 — CID 156906572

IUPAC6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
SMILESO=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F
InChIInChI=1S/C27H26ClF2N3O4/c28-18-5-6-23-21(11-18)27(7-9-37-23,13-25(34)33-8-10-36-16-19(33)12-24(29)30)26(35)32-22-15-31-14-17-3-1-2-4-20(17)22/h1-6,11,14-15,19,24H,7-10,12-13,16H2,(H,32,35)
InChIKeyMOLYEONJAYVSLN-UHFFFAOYSA-N
MW529.97 g/mol
LogP4.82
Rot. Bonds6

About 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (PubChem CID 156906572) has the molecular formula C27H26ClF2N3O4 and a molecular weight of 529.97 g/mol. Its IUPAC name is 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
PubChem CID156906572
Molecular FormulaC27H26ClF2N3O4
Molecular Weight529.97 g/mol
Exact Mass529.16
IUPAC Name6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
SMILESO=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F
InChIInChI=1S/C27H26ClF2N3O4/c28-18-5-6-23-21(11-18)27(7-9-37-23,13-25(34)33-8-10-36-16-19(33)12-24(29)30)26(35)32-22-15-31-14-17-3-1-2-4-20(17)22/h1-6,11,14-15,19,24H,7-10,12-13,16H2,(H,32,35)
InChIKeyMOLYEONJAYVSLN-UHFFFAOYSA-N
XLogP4.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
CID 169423065
(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816
methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
CID 156906323
(4R)-4-amino-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906460
6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
CID 156906544
(4R)-6-chloro-4-[[(2-imidazol-1-ylacetyl)amino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 169408272
6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906184
6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906205
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
(3R)-3-(hydroxymethyl)-N-isoquinolin-5-ylmorpholine-4-carboxamide
CID 97433996
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (CID 156906572) is 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F.
What is the InChIKey of 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The InChIKey is MOLYEONJAYVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O4/c28-18-5-6-23-21(11-18)27(7-9-37-23,13-25(34)33-8-10-36-16-19(33)12-24(29)30)26(35)32-22-15-31-14-17-3-1-2-4-20(17)22/h1-6,11,14-15,19,24H,7-10,12-13,16H2,(H,32,35).
What are the key properties of 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide has a molecular weight of 529.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 156906572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).