7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide

C29H36FN7O2S — CID 176707700

IUPAC7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
SMILESCNS(=O)C1=CCC(F)=CC=C1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C29H36FN7O2S/c1-19-14-23(20(2)33-26-8-6-21(30)7-9-27(26)40(39)31-3)24-16-28(35(5)29(38)25(24)15-19)37-12-10-36(11-13-37)22-17-32-34(4)18-22/h6,8-9,14-18,20,31,33H,7,10-13H2,1-5H3/t20-,40?/m1/s1
InChIKeyZXGVIUJWLVNJCO-ZQUGCRCISA-N
MW565.72 g/mol
LogP3.47
Rot. Bonds7

About 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide

7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide (PubChem CID 176707700) has the molecular formula C29H36FN7O2S and a molecular weight of 565.72 g/mol. Its IUPAC name is 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide.

Molecular Properties

Compound Name7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
PubChem CID176707700
Molecular FormulaC29H36FN7O2S
Molecular Weight565.72 g/mol
Exact Mass565.26
IUPAC Name7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
SMILESCNS(=O)C1=CCC(F)=CC=C1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C29H36FN7O2S/c1-19-14-23(20(2)33-26-8-6-21(30)7-9-27(26)40(39)31-3)24-16-28(35(5)29(38)25(24)15-19)37-12-10-36(11-13-37)22-17-32-34(4)18-22/h6,8-9,14-18,20,31,33H,7,10-13H2,1-5H3/t20-,40?/m1/s1
InChIKeyZXGVIUJWLVNJCO-ZQUGCRCISA-N
XLogP3.47
TPSA87.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide?
The IUPAC name of 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide (CID 176707700) is 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide.
What is the SMILES notation for 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide?
The canonical SMILES for 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide is CNS(=O)C1=CCC(F)=CC=C1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c4)CC3)cc12.
What is the InChIKey of 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide?
The InChIKey is ZXGVIUJWLVNJCO-ZQUGCRCISA-N. The full InChI is InChI=1S/C29H36FN7O2S/c1-19-14-23(20(2)33-26-8-6-21(30)7-9-27(26)40(39)31-3)24-16-28(35(5)29(38)25(24)15-19)37-12-10-36(11-13-37)22-17-32-34(4)18-22/h6,8-9,14-18,20,31,33H,7,10-13H2,1-5H3/t20-,40?/m1/s1.
What are the key properties of 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide?
7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide has a molecular weight of 565.72 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide is sourced from PubChem (CID 176707700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).