6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C27H23FN4O2 — CID 134806143

IUPAC6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C27H23FN4O2/c28-24-8-2-1-7-22(24)21-13-23(27(33)31-17-19-5-3-9-29-15-19)26-25(14-21)32(11-12-34-26)18-20-6-4-10-30-16-20/h1-10,13-16H,11-12,17-18H2,(H,31,33)
InChIKeyWYQHACMNJLQFMG-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.61
Rot. Bonds6

About 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134806143) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134806143
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C27H23FN4O2/c28-24-8-2-1-7-22(24)21-13-23(27(33)31-17-19-5-3-9-29-15-19)26-25(14-21)32(11-12-34-26)18-20-6-4-10-30-16-20/h1-10,13-16H,11-12,17-18H2,(H,31,33)
InChIKeyWYQHACMNJLQFMG-UHFFFAOYSA-N
XLogP4.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805475
CID 134809922
CID 134809922
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 67092229
5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392260
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197
5-amino-2,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 61095317
2-(2-fluorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 122175341
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 47039701

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134806143) is 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(NCc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is WYQHACMNJLQFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c28-24-8-2-1-7-22(24)21-13-23(27(33)31-17-19-5-3-9-29-15-19)26-25(14-21)32(11-12-34-26)18-20-6-4-10-30-16-20/h1-10,13-16H,11-12,17-18H2,(H,31,33).
What are the key properties of 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134806143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).