6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H22FN3O3 — CID 134805475

IUPAC6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NCc2cccnc2)c2c(c1)N(C)CCO2
InChIInChI=1S/C23H22FN3O3/c1-27-8-9-30-22-19(23(28)26-14-15-4-3-7-25-13-15)10-16(11-20(22)27)18-6-5-17(24)12-21(18)29-2/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,28)
InChIKeyJFNFZNCOTVUZCD-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.65
Rot. Bonds5

About 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805475) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805475
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NCc2cccnc2)c2c(c1)N(C)CCO2
InChIInChI=1S/C23H22FN3O3/c1-27-8-9-30-22-19(23(28)26-14-15-4-3-7-25-13-15)10-16(11-20(22)27)18-6-5-17(24)12-21(18)29-2/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,28)
InChIKeyJFNFZNCOTVUZCD-UHFFFAOYSA-N
XLogP3.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806143
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42762459
N-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 54582823
7-methoxy-1-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)indazole-3-carboxamide
CID 18765507
5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 1054188
3-(2,4-dimethoxyphenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3333611
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 2803194
N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-methyl-3-pyridin-3-ylpropanamide
CID 53380065
3-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 110852100
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762456
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 42822200

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805475) is 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1cc(F)ccc1-c1cc(C(=O)NCc2cccnc2)c2c(c1)N(C)CCO2.
What is the InChIKey of 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is JFNFZNCOTVUZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-27-8-9-30-22-19(23(28)26-14-15-4-3-7-25-13-15)10-16(11-20(22)27)18-6-5-17(24)12-21(18)29-2/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,28).
What are the key properties of 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).