N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C16H16N2O4 — CID 3235989

IUPACN-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
InChIInChI=1S/C16H16N2O4/c19-16(15-11-4-2-1-3-5-12(11)22-18-15)17-10-6-7-13-14(8-10)21-9-20-13/h6-8H,1-5,9H2,(H,17,19)
InChIKeyGXQVFGHDBTVPLR-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.92
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3235989) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3235989
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
InChIInChI=1S/C16H16N2O4/c19-16(15-11-4-2-1-3-5-12(11)22-18-15)17-10-6-7-13-14(8-10)21-9-20-13/h6-8H,1-5,9H2,(H,17,19)
InChIKeyGXQVFGHDBTVPLR-UHFFFAOYSA-N
XLogP2.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3235989) is N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is GXQVFGHDBTVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-16(15-11-4-2-1-3-5-12(11)22-18-15)17-10-6-7-13-14(8-10)21-9-20-13/h6-8H,1-5,9H2,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3235989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).