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

C27H31N3O4 — CID 134807926

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C(C)C)CCO3)cc1
InChIInChI=1S/C27H31N3O4/c1-16(2)30-10-11-34-25-22(26(31)28-15-23-17(3)12-18(4)29-27(23)32)13-20(14-24(25)30)19-6-8-21(33-5)9-7-19/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyIBMFDEWEGTYCMV-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.20
Rot. Bonds6

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134807926) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134807926
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C(C)C)CCO3)cc1
InChIInChI=1S/C27H31N3O4/c1-16(2)30-10-11-34-25-22(26(31)28-15-23-17(3)12-18(4)29-27(23)32)13-20(14-24(25)30)19-6-8-21(33-5)9-7-19/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyIBMFDEWEGTYCMV-UHFFFAOYSA-N
XLogP4.20
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134807926) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(c2)N(C(C)C)CCO3)cc1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is IBMFDEWEGTYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-16(2)30-10-11-34-25-22(26(31)28-15-23-17(3)12-18(4)29-27(23)32)13-20(14-24(25)30)19-6-8-21(33-5)9-7-19/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.20, 6 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-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134807926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).