(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C26H25FN4O3 — CID 168723789

IUPAC(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESCOc1nn(C)cc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@](C)(F)COC4)cc2c1
InChIInChI=1S/C26H25FN4O3/c1-26(27)15-34-14-19-7-5-17(10-23(19)26)24(32)29-12-21-9-20-8-16(4-6-18(20)11-28-21)22-13-31(2)30-25(22)33-3/h4-11,13H,12,14-15H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyRRSNXBRPWYUESJ-AREMUKBSSA-N
MW460.51 g/mol
LogP4.29
Rot. Bonds5

About (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723789) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723789
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESCOc1nn(C)cc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@](C)(F)COC4)cc2c1
InChIInChI=1S/C26H25FN4O3/c1-26(27)15-34-14-19-7-5-17(10-23(19)26)24(32)29-12-21-9-20-8-16(4-6-18(20)11-28-21)22-13-31(2)30-25(22)33-3/h4-11,13H,12,14-15H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyRRSNXBRPWYUESJ-AREMUKBSSA-N
XLogP4.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723522
(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723505
(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723558
(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723651
N-[[2-(3-bromo-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682247
(4R)-4-cyano-4-methyl-N-[[2-(1-methylindazol-6-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819482
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723467
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682165
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4R)-4-cyano-N-[[2-[1-(2,2-difluoroethyl)indol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723643

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723789) is (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is COc1nn(C)cc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@](C)(F)COC4)cc2c1.
What is the InChIKey of (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is RRSNXBRPWYUESJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-26(27)15-34-14-19-7-5-17(10-23(19)26)24(32)29-12-21-9-20-8-16(4-6-18(20)11-28-21)22-13-31(2)30-25(22)33-3/h4-11,13H,12,14-15H2,1-3H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).