4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene

C11H11NO — CID 90808106

IUPAC4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene
SMILESC1=CN2CCOc3cccc(c32)C1
InChIInChI=1S/C11H11NO/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12/h1-3,5-6H,4,7-8H2
InChIKeyPTAXKBFPMXDVDO-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.96
Rot. Bonds

About 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene

4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene (PubChem CID 90808106) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene.

Molecular Properties

Compound Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene
PubChem CID90808106
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene
SMILESC1=CN2CCOc3cccc(c32)C1
InChIInChI=1S/C11H11NO/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12/h1-3,5-6H,4,7-8H2
InChIKeyPTAXKBFPMXDVDO-UHFFFAOYSA-N
XLogP1.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 70037782
(13E)-2,5-dioxatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,13,16,18-heptaene
CID 15416999
4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10,11-pentaene
CID 167062199
(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone
CID 56593790
5-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 83823671
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine
CID 59483844
3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 118423664
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-amine
CID 82372259
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322

Frequently Asked Questions

What is the IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene?
The IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene (CID 90808106) is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene.
What is the SMILES notation for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene?
The canonical SMILES for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene is C1=CN2CCOc3cccc(c32)C1.
What is the InChIKey of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene?
The InChIKey is PTAXKBFPMXDVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12/h1-3,5-6H,4,7-8H2.
What are the key properties of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene?
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene has a molecular weight of 173.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene is sourced from PubChem (CID 90808106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).