(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide

C20H20F4N2O2 — CID 166091650

IUPAC(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide
SMILESC=C/C(CC(C)(F)F)=C(\C=C/C)C(=O)Nc1cc2c(c(F)c1F)NC(=O)CC2
InChIInChI=1S/C20H20F4N2O2/c1-4-6-13(11(5-2)10-20(3,23)24)19(28)25-14-9-12-7-8-15(27)26-18(12)17(22)16(14)21/h4-6,9H,2,7-8,10H2,1,3H3,(H,25,28)(H,26,27)/b6-4-,13-11-
InChIKeyATVPRHBOFUSHTB-NHDWVQLVSA-N
MW396.38 g/mol
LogP4.89
Rot. Bonds6

About (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide

(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide (PubChem CID 166091650) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide
PubChem CID166091650
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide
SMILESC=C/C(CC(C)(F)F)=C(\C=C/C)C(=O)Nc1cc2c(c(F)c1F)NC(=O)CC2
InChIInChI=1S/C20H20F4N2O2/c1-4-6-13(11(5-2)10-20(3,23)24)19(28)25-14-9-12-7-8-15(27)26-18(12)17(22)16(14)21/h4-6,9H,2,7-8,10H2,1,3H3,(H,25,28)(H,26,27)/b6-4-,13-11-
InChIKeyATVPRHBOFUSHTB-NHDWVQLVSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide?
The IUPAC name of (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide (CID 166091650) is (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide.
What is the SMILES notation for (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide?
The canonical SMILES for (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide is C=C/C(CC(C)(F)F)=C(\C=C/C)C(=O)Nc1cc2c(c(F)c1F)NC(=O)CC2.
What is the InChIKey of (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide?
The InChIKey is ATVPRHBOFUSHTB-NHDWVQLVSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-4-6-13(11(5-2)10-20(3,23)24)19(28)25-14-9-12-7-8-15(27)26-18(12)17(22)16(14)21/h4-6,9H,2,7-8,10H2,1,3H3,(H,25,28)(H,26,27)/b6-4-,13-11-.
What are the key properties of (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide?
(E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7,8-difluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-ethenyl-5,5-difluoro-2-[(Z)-prop-1-enyl]hex-2-enamide is sourced from PubChem (CID 166091650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).