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

C23H23N3O2 — CID 134805128

IUPACN-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(C)cc2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C23H23N3O2/c1-16-5-7-18(8-6-16)19-12-20(23(27)24-2)22-21(13-19)26(10-11-28-22)15-17-4-3-9-25-14-17/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27)
InChIKeyVKXNVUADSBMJCL-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.82
Rot. Bonds4

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

N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805128) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805128
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC NameN-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(C)cc2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C23H23N3O2/c1-16-5-7-18(8-6-16)19-12-20(23(27)24-2)22-21(13-19)26(10-11-28-22)15-17-4-3-9-25-14-17/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27)
InChIKeyVKXNVUADSBMJCL-UHFFFAOYSA-N
XLogP3.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805128) is N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CNC(=O)c1cc(-c2ccc(C)cc2)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is VKXNVUADSBMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16-5-7-18(8-6-16)19-12-20(23(27)24-2)22-21(13-19)26(10-11-28-22)15-17-4-3-9-25-14-17/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27).
What are the key properties of N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(4-methylphenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).