4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one

C27H25ClFN5O3 — CID 73426791

IUPAC4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCNC(=O)C5)cn4)ncc3c2)c1F
InChIInChI=1S/C27H25ClFN5O3/c1-36-20-11-21(37-2)27(29)25(26(20)28)18-5-4-17-10-23(32-13-19(17)9-18)33-22-6-3-16(12-31-22)14-34-8-7-30-24(35)15-34/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyWLGNFPISAKLABY-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.78
Rot. Bonds7

About 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one

4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one (PubChem CID 73426791) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one
PubChem CID73426791
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCNC(=O)C5)cn4)ncc3c2)c1F
InChIInChI=1S/C27H25ClFN5O3/c1-36-20-11-21(37-2)27(29)25(26(20)28)18-5-4-17-10-23(32-13-19(17)9-18)33-22-6-3-16(12-31-22)14-34-8-7-30-24(35)15-34/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyWLGNFPISAKLABY-UHFFFAOYSA-N
XLogP4.78
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one (CID 73426791) is 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one is COc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCNC(=O)C5)cn4)ncc3c2)c1F.
What is the InChIKey of 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one?
The InChIKey is WLGNFPISAKLABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-36-20-11-21(37-2)27(29)25(26(20)28)18-5-4-17-10-23(32-13-19(17)9-18)33-22-6-3-16(12-31-22)14-34-8-7-30-24(35)15-34/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one?
4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one has a molecular weight of 521.98 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[7-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)isoquinolin-3-yl]amino]-3-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 73426791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).