N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H27N3O4 — CID 134810275

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C)CCO3)cc1
InChIInChI=1S/C25H27N3O4/c1-15-11-16(2)27-25(30)21(15)14-26-24(29)20-12-18(17-5-7-19(31-4)8-6-17)13-22-23(20)32-10-9-28(22)3/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYMDYPYYWPPWTMT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.43
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134810275) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134810275
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C)CCO3)cc1
InChIInChI=1S/C25H27N3O4/c1-15-11-16(2)27-25(30)21(15)14-26-24(29)20-12-18(17-5-7-19(31-4)8-6-17)13-22-23(20)32-10-9-28(22)3/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYMDYPYYWPPWTMT-UHFFFAOYSA-N
XLogP3.43
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134810275) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C)CCO3)cc1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is YMDYPYYWPPWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15-11-16(2)27-25(30)21(15)14-26-24(29)20-12-18(17-5-7-19(31-4)8-6-17)13-22-23(20)32-10-9-28(22)3/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134810275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).