N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide

C26H30FN5O3 — CID 146313916

IUPACN-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(N)=O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C26H30FN5O3/c1-29-22-13-18(27)11-16-12-20(26(35)31-23(16)22)25(34)30-21-9-8-15(24(28)33)10-17(21)14-32(2)19-6-4-3-5-7-19/h8-13,19,29H,3-7,14H2,1-2H3,(H2,28,33)(H,30,34)(H,31,35)
InChIKeyKZLIXQLUWDBFGB-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.82
Rot. Bonds7

About N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide

N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 146313916) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide
PubChem CID146313916
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(N)=O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C26H30FN5O3/c1-29-22-13-18(27)11-16-12-20(26(35)31-23(16)22)25(34)30-21-9-8-15(24(28)33)10-17(21)14-32(2)19-6-4-3-5-7-19/h8-13,19,29H,3-7,14H2,1-2H3,(H2,28,33)(H,30,34)(H,31,35)
InChIKeyKZLIXQLUWDBFGB-UHFFFAOYSA-N
XLogP3.82
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide (CID 146313916) is N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(N)=O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KZLIXQLUWDBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-29-22-13-18(27)11-16-12-20(26(35)31-23(16)22)25(34)30-21-9-8-15(24(28)33)10-17(21)14-32(2)19-6-4-3-5-7-19/h8-13,19,29H,3-7,14H2,1-2H3,(H2,28,33)(H,30,34)(H,31,35).
What are the key properties of N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide?
N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamoyl-2-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 146313916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).