N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C24H23N3O5 — CID 134809507

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1
InChIInChI=1S/C24H23N3O5/c1-24(13-29-18-3-2-8-25-12-18)14-30-20-7-5-17(10-19(20)27-24)23(28)26-11-16-4-6-21-22(9-16)32-15-31-21/h2-10,12,27H,11,13-15H2,1H3,(H,26,28)
InChIKeyVBVFMBALQIBRKB-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.38
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134809507) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134809507
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1
InChIInChI=1S/C24H23N3O5/c1-24(13-29-18-3-2-8-25-12-18)14-30-20-7-5-17(10-19(20)27-24)23(28)26-11-16-4-6-21-22(9-16)32-15-31-21/h2-10,12,27H,11,13-15H2,1H3,(H,26,28)
InChIKeyVBVFMBALQIBRKB-UHFFFAOYSA-N
XLogP3.38
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134809507) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is VBVFMBALQIBRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-24(13-29-18-3-2-8-25-12-18)14-30-20-7-5-17(10-19(20)27-24)23(28)26-11-16-4-6-21-22(9-16)32-15-31-21/h2-10,12,27H,11,13-15H2,1H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134809507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).