N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide

C20H18ClF2N3O3 — CID 18698646

IUPACN-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
SMILESCOCCNc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F
InChIInChI=1S/C20H18ClF2N3O3/c1-29-7-6-24-18-15(22)8-13-17(16(18)23)25-10-14(19(13)27)20(28)26-9-11-2-4-12(21)5-3-11/h2-5,8,10,24H,6-7,9H2,1H3,(H,25,27)(H,26,28)
InChIKeyALVUJIYFNVMNRM-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.45
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 18698646) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID18698646
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC NameN-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
SMILESCOCCNc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F
InChIInChI=1S/C20H18ClF2N3O3/c1-29-7-6-24-18-15(22)8-13-17(16(18)23)25-10-14(19(13)27)20(28)26-9-11-2-4-12(21)5-3-11/h2-5,8,10,24H,6-7,9H2,1H3,(H,25,27)(H,26,28)
InChIKeyALVUJIYFNVMNRM-UHFFFAOYSA-N
XLogP3.45
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide (CID 18698646) is N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide is COCCNc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is ALVUJIYFNVMNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-29-7-6-24-18-15(22)8-13-17(16(18)23)25-10-14(19(13)27)20(28)26-9-11-2-4-12(21)5-3-11/h2-5,8,10,24H,6-7,9H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 421.83 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 18698646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).