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

C28H20F6N4O2 — CID 169227473

IUPAC4-(3,4-difluoropyrrolidin-1-yl)-N-(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)ccc2c1N1CC(F)C(F)C1
InChIInChI=1S/C28H20F6N4O2/c29-14-9-16(25(34)19(31)10-14)24-18(30)6-5-15-26(24)35-11-17(27(15)37-12-20(32)21(33)13-37)28(39)36-38-7-8-40-23-4-2-1-3-22(23)38/h1-6,9-11,20-21H,7-8,12-13H2,(H,36,39)
InChIKeyPODNIQVGLMXBES-UHFFFAOYSA-N
MW558.48 g/mol
LogP5.50
Rot. Bonds4

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

4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (PubChem CID 169227473) has the molecular formula C28H20F6N4O2 and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
PubChem CID169227473
Molecular FormulaC28H20F6N4O2
Molecular Weight558.48 g/mol
Exact Mass558.15
IUPAC Name4-(3,4-difluoropyrrolidin-1-yl)-N-(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)ccc2c1N1CC(F)C(F)C1
InChIInChI=1S/C28H20F6N4O2/c29-14-9-16(25(34)19(31)10-14)24-18(30)6-5-15-26(24)35-11-17(27(15)37-12-20(32)21(33)13-37)28(39)36-38-7-8-40-23-4-2-1-3-22(23)38/h1-6,9-11,20-21H,7-8,12-13H2,(H,36,39)
InChIKeyPODNIQVGLMXBES-UHFFFAOYSA-N
XLogP5.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The IUPAC name of 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (CID 169227473) is 4-(3,4-difluoropyrrolidin-1-yl)-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 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The canonical SMILES for 4-(3,4-difluoropyrrolidin-1-yl)-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)ccc2c1N1CC(F)C(F)C1.
What is the InChIKey of 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The InChIKey is PODNIQVGLMXBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O2/c29-14-9-16(25(34)19(31)10-14)24-18(30)6-5-15-26(24)35-11-17(27(15)37-12-20(32)21(33)13-37)28(39)36-38-7-8-40-23-4-2-1-3-22(23)38/h1-6,9-11,20-21H,7-8,12-13H2,(H,36,39).
What are the key properties of 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide has a molecular weight of 558.48 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169227473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).