N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide

C25H29FN4O3 — CID 166860092

IUPACN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)Cn1c(=O)c(C(=O)Nc2cccc(F)c2N2CCN(C)CC2)c(O)c2ccccc21
InChIInChI=1S/C25H29FN4O3/c1-16(2)15-30-20-10-5-4-7-17(20)23(31)21(25(30)33)24(32)27-19-9-6-8-18(26)22(19)29-13-11-28(3)12-14-29/h4-10,16,31H,11-15H2,1-3H3,(H,27,32)
InChIKeyIEKJGSIBGCLQKW-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.51
Rot. Bonds5

About N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide

N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide (PubChem CID 166860092) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
PubChem CID166860092
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)Cn1c(=O)c(C(=O)Nc2cccc(F)c2N2CCN(C)CC2)c(O)c2ccccc21
InChIInChI=1S/C25H29FN4O3/c1-16(2)15-30-20-10-5-4-7-17(20)23(31)21(25(30)33)24(32)27-19-9-6-8-18(26)22(19)29-13-11-28(3)12-14-29/h4-10,16,31H,11-15H2,1-3H3,(H,27,32)
InChIKeyIEKJGSIBGCLQKW-UHFFFAOYSA-N
XLogP3.51
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide (CID 166860092) is N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide is CC(C)Cn1c(=O)c(C(=O)Nc2cccc(F)c2N2CCN(C)CC2)c(O)c2ccccc21.
What is the InChIKey of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is IEKJGSIBGCLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16(2)15-30-20-10-5-4-7-17(20)23(31)21(25(30)33)24(32)27-19-9-6-8-18(26)22(19)29-13-11-28(3)12-14-29/h4-10,16,31H,11-15H2,1-3H3,(H,27,32).
What are the key properties of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 166860092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).