N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride

C20H21ClFN5O3 — CID 146313940

IUPACN-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN)cc3)c(=O)[nH]c12.Cl
InChIInChI=1S/C20H20FN5O3.ClH/c1-23-16-10-13(21)8-12-9-15(20(29)26-17(12)16)19(28)25-14-4-2-11(3-5-14)18(27)24-7-6-22;/h2-5,8-10,23H,6-7,22H2,1H3,(H,24,27)(H,25,28)(H,26,29);1H
InChIKeyYHXQLWVHHKHXLM-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.07
Rot. Bonds6

About N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride

N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 146313940) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride
PubChem CID146313940
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN)cc3)c(=O)[nH]c12.Cl
InChIInChI=1S/C20H20FN5O3.ClH/c1-23-16-10-13(21)8-12-9-15(20(29)26-17(12)16)19(28)25-14-4-2-11(3-5-14)18(27)24-7-6-22;/h2-5,8-10,23H,6-7,22H2,1H3,(H,24,27)(H,25,28)(H,26,29);1H
InChIKeyYHXQLWVHHKHXLM-UHFFFAOYSA-N
XLogP2.07
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride (CID 146313940) is N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN)cc3)c(=O)[nH]c12.Cl.
What is the InChIKey of N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The InChIKey is YHXQLWVHHKHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3.ClH/c1-23-16-10-13(21)8-12-9-15(20(29)26-17(12)16)19(28)25-14-4-2-11(3-5-14)18(27)24-7-6-22;/h2-5,8-10,23H,6-7,22H2,1H3,(H,24,27)(H,25,28)(H,26,29);1H.
What are the key properties of N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride?
N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 433.87 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethylcarbamoyl)phenyl]-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 146313940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).