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

C25H27FN4O4 — CID 664069

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H27FN4O4/c1-3-29-14-18(25(32)27-13-16-4-5-22-23(10-16)34-15-33-22)24(31)17-11-19(26)21(12-20(17)29)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,32)
InChIKeyAPTPKWBRUGHNJB-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.57
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide (PubChem CID 664069) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
PubChem CID664069
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H27FN4O4/c1-3-29-14-18(25(32)27-13-16-4-5-22-23(10-16)34-15-33-22)24(31)17-11-19(26)21(12-20(17)29)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,32)
InChIKeyAPTPKWBRUGHNJB-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide (CID 664069) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide?
The InChIKey is APTPKWBRUGHNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-3-29-14-18(25(32)27-13-16-4-5-22-23(10-16)34-15-33-22)24(31)17-11-19(26)21(12-20(17)29)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-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)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).