N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide

C25H27FN4O4 — CID 171987505

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(F)c(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C25H27FN4O4/c1-3-29-14-19(24(31)27-13-16-4-5-22-23(10-16)34-15-33-22)17-11-20(26)21(12-18(17)25(29)32)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,31)
InChIKeyLKLSUIWCLREGIQ-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.57
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 171987505) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID171987505
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(F)c(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C25H27FN4O4/c1-3-29-14-19(24(31)27-13-16-4-5-22-23(10-16)34-15-33-22)17-11-20(26)21(12-18(17)25(29)32)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,31)
InChIKeyLKLSUIWCLREGIQ-UHFFFAOYSA-N
XLogP2.57
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 42674257
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 113108277
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide (CID 171987505) is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(F)c(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is LKLSUIWCLREGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-3-29-14-19(24(31)27-13-16-4-5-22-23(10-16)34-15-33-22)17-11-20(26)21(12-18(17)25(29)32)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 171987505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).