N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C17H14N2O5 — CID 847892

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1
InChIInChI=1S/C17H14N2O5/c20-16-8-22-13-4-2-11(6-12(13)19-16)17(21)18-7-10-1-3-14-15(5-10)24-9-23-14/h1-6H,7-9H2,(H,18,21)(H,19,20)
InChIKeyATKPISRCXQCSAG-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.68
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 847892) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID847892
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1
InChIInChI=1S/C17H14N2O5/c20-16-8-22-13-4-2-11(6-12(13)19-16)17(21)18-7-10-1-3-14-15(5-10)24-9-23-14/h1-6H,7-9H2,(H,18,21)(H,19,20)
InChIKeyATKPISRCXQCSAG-UHFFFAOYSA-N
XLogP1.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795833
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide
CID 51134933
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17464422
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 847892) is N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is ATKPISRCXQCSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16-8-22-13-4-2-11(6-12(13)19-16)17(21)18-7-10-1-3-14-15(5-10)24-9-23-14/h1-6H,7-9H2,(H,18,21)(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 326.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 847892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).