N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

C24H15F4N3O2 — CID 175737841

IUPACN-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESO=C(NN1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1
InChIInChI=1S/C24H15F4N3O2/c25-15-10-16(22(28)18(27)11-15)21-17(26)6-5-13-9-14(12-29-23(13)21)24(32)30-31-7-8-33-20-4-2-1-3-19(20)31/h1-6,9-12H,7-8H2,(H,30,32)
InChIKeyCLDKYKXPQKOEIN-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.00
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (PubChem CID 175737841) has the molecular formula C24H15F4N3O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
PubChem CID175737841
Molecular FormulaC24H15F4N3O2
Molecular Weight453.40 g/mol
Exact Mass453.11
IUPAC NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESO=C(NN1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1
InChIInChI=1S/C24H15F4N3O2/c25-15-10-16(22(28)18(27)11-15)21-17(26)6-5-13-9-14(12-29-23(13)21)24(32)30-31-7-8-33-20-4-2-1-3-19(20)31/h1-6,9-12H,7-8H2,(H,30,32)
InChIKeyCLDKYKXPQKOEIN-UHFFFAOYSA-N
XLogP5.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (CID 175737841) is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is O=C(NN1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The InChIKey is CLDKYKXPQKOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O2/c25-15-10-16(22(28)18(27)11-15)21-17(26)6-5-13-9-14(12-29-23(13)21)24(32)30-31-7-8-33-20-4-2-1-3-19(20)31/h1-6,9-12H,7-8H2,(H,30,32).
What are the key properties of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is sourced from PubChem (CID 175737841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).