N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C15H18N2O3 — CID 80715424

IUPACN-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CC2CCC1O2)C1CNc2ccccc2O1
InChIInChI=1S/C15H18N2O3/c18-15(17-11-7-9-5-6-13(11)19-9)14-8-16-10-3-1-2-4-12(10)20-14/h1-4,9,11,13-14,16H,5-8H2,(H,17,18)
InChIKeyYXQNEMSUJLCMIW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.30
Rot. Bonds2

About N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 80715424) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID80715424
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CC2CCC1O2)C1CNc2ccccc2O1
InChIInChI=1S/C15H18N2O3/c18-15(17-11-7-9-5-6-13(11)19-9)14-8-16-10-3-1-2-4-12(10)20-14/h1-4,9,11,13-14,16H,5-8H2,(H,17,18)
InChIKeyYXQNEMSUJLCMIW-UHFFFAOYSA-N
XLogP1.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 80715424) is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NC1CC2CCC1O2)C1CNc2ccccc2O1.
What is the InChIKey of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is YXQNEMSUJLCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(17-11-7-9-5-6-13(11)19-9)14-8-16-10-3-1-2-4-12(10)20-14/h1-4,9,11,13-14,16H,5-8H2,(H,17,18).
What are the key properties of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 80715424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).