ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate

C19H18F2N2O4 — CID 139799461

IUPACethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
SMILESC=CC(=O)Nc1c(F)c(F)c(C)c2c1c(=O)c(C(=O)OCC)cn2C1CC1
InChIInChI=1S/C19H18F2N2O4/c1-4-12(24)22-16-13-17(9(3)14(20)15(16)21)23(10-6-7-10)8-11(18(13)25)19(26)27-5-2/h4,8,10H,1,5-7H2,2-3H3,(H,22,24)
InChIKeyCDOYGFKEKSEPDJ-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate (PubChem CID 139799461) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
PubChem CID139799461
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
SMILESC=CC(=O)Nc1c(F)c(F)c(C)c2c1c(=O)c(C(=O)OCC)cn2C1CC1
InChIInChI=1S/C19H18F2N2O4/c1-4-12(24)22-16-13-17(9(3)14(20)15(16)21)23(10-6-7-10)8-11(18(13)25)19(26)27-5-2/h4,8,10H,1,5-7H2,2-3H3,(H,22,24)
InChIKeyCDOYGFKEKSEPDJ-UHFFFAOYSA-N
XLogP3.22
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70367892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate (CID 139799461) is ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate is C=CC(=O)Nc1c(F)c(F)c(C)c2c1c(=O)c(C(=O)OCC)cn2C1CC1.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate?
The InChIKey is CDOYGFKEKSEPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-4-12(24)22-16-13-17(9(3)14(20)15(16)21)23(10-6-7-10)8-11(18(13)25)19(26)27-5-2/h4,8,10H,1,5-7H2,2-3H3,(H,22,24).
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate has a molecular weight of 376.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate is sourced from PubChem (CID 139799461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).