N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C16H21N3O2 — CID 24711366

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)C1CNc2ccccc2O1
InChIInChI=1S/C16H21N3O2/c20-16(18-13-10-19-7-5-11(13)6-8-19)15-9-17-12-3-1-2-4-14(12)21-15/h1-4,11,13,15,17H,5-10H2,(H,18,20)
InChIKeyPKWXTIGRBKFTLE-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.07
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 24711366) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID24711366
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)C1CNc2ccccc2O1
InChIInChI=1S/C16H21N3O2/c20-16(18-13-10-19-7-5-11(13)6-8-19)15-9-17-12-3-1-2-4-14(12)21-15/h1-4,11,13,15,17H,5-10H2,(H,18,20)
InChIKeyPKWXTIGRBKFTLE-UHFFFAOYSA-N
XLogP1.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 80715424
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 114629663
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
N-cyclopentyloxy-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 83235668
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate
CID 152567201
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61159517
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43540252

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 24711366) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NC1CN2CCC1CC2)C1CNc2ccccc2O1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PKWXTIGRBKFTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(18-13-10-19-7-5-11(13)6-8-19)15-9-17-12-3-1-2-4-14(12)21-15/h1-4,11,13,15,17H,5-10H2,(H,18,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 24711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).