3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene

C15H17NO — CID 67742179

IUPAC3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene
SMILESC1=CC2=C3C(=CCCN3C1)CC1=C2OCCC1
InChIInChI=1S/C15H17NO/c1-4-11-10-12-5-3-9-17-15(12)13-6-2-8-16(7-1)14(11)13/h2,4,6H,1,3,5,7-10H2
InChIKeyCBXWJBDGHYLRLX-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.91
Rot. Bonds

About 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene

3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene (PubChem CID 67742179) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene.

Molecular Properties

Compound Name3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene
PubChem CID67742179
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene
SMILESC1=CC2=C3C(=CCCN3C1)CC1=C2OCCC1
InChIInChI=1S/C15H17NO/c1-4-11-10-12-5-3-9-17-15(12)13-6-2-8-16(7-1)14(11)13/h2,4,6H,1,3,5,7-10H2
InChIKeyCBXWJBDGHYLRLX-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene?
The IUPAC name of 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene (CID 67742179) is 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene.
What is the SMILES notation for 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene?
The canonical SMILES for 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene is C1=CC2=C3C(=CCCN3C1)CC1=C2OCCC1.
What is the InChIKey of 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene?
The InChIKey is CBXWJBDGHYLRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-4-11-10-12-5-3-9-17-15(12)13-6-2-8-16(7-1)14(11)13/h2,4,6H,1,3,5,7-10H2.
What are the key properties of 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene?
3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene has a molecular weight of 227.31 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),9,15-tetraene is sourced from PubChem (CID 67742179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).