6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C37H37FN6O3 — CID 118722852

IUPAC6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIInChI=1S/C37H37FN6O3/c1-23-30(4-3-5-33(23)44-11-10-25-16-26(24-6-7-24)17-31(38)35(25)37(44)46)27-18-32(36(45)41(2)20-27)40-34-9-8-28(19-39-34)42-12-14-43(15-13-42)29-21-47-22-29/h3-5,8-11,16-20,24,29H,6-7,12-15,21-22H2,1-2H3,(H,39,40)
InChIKeyRFRWGHSIAPNITJ-UHFFFAOYSA-N
MW632.74 g/mol
LogP5.34
Rot. Bonds7

About 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 118722852) has the molecular formula C37H37FN6O3 and a molecular weight of 632.74 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID118722852
Molecular FormulaC37H37FN6O3
Molecular Weight632.74 g/mol
Exact Mass632.29
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIInChI=1S/C37H37FN6O3/c1-23-30(4-3-5-33(23)44-11-10-25-16-26(24-6-7-24)17-31(38)35(25)37(44)46)27-18-32(36(45)41(2)20-27)40-34-9-8-28(19-39-34)42-12-14-43(15-13-42)29-21-47-22-29/h3-5,8-11,16-20,24,29H,6-7,12-15,21-22H2,1-2H3,(H,39,40)
InChIKeyRFRWGHSIAPNITJ-UHFFFAOYSA-N
XLogP5.34
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 118722852) is 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is Cc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is RFRWGHSIAPNITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O3/c1-23-30(4-3-5-33(23)44-11-10-25-16-26(24-6-7-24)17-31(38)35(25)37(44)46)27-18-32(36(45)41(2)20-27)40-34-9-8-28(19-39-34)42-12-14-43(15-13-42)29-21-47-22-29/h3-5,8-11,16-20,24,29H,6-7,12-15,21-22H2,1-2H3,(H,39,40).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 632.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118722852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).