3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene

C22H19NO — CID 102265136

IUPAC3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene
SMILESCCCCc1c2c(oc3ccc4ccccc4c32)c2ccccn12
InChIInChI=1S/C22H19NO/c1-2-3-10-17-21-20-16-9-5-4-8-15(16)12-13-19(20)24-22(21)18-11-6-7-14-23(17)18/h4-9,11-14H,2-3,10H2,1H3
InChIKeyOIRNVRUHXIHQIL-UHFFFAOYSA-N
MW313.40 g/mol
LogP6.33
Rot. Bonds3

About 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene

3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene (PubChem CID 102265136) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene
PubChem CID102265136
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene
SMILESCCCCc1c2c(oc3ccc4ccccc4c32)c2ccccn12
InChIInChI=1S/C22H19NO/c1-2-3-10-17-21-20-16-9-5-4-8-15(16)12-13-19(20)24-22(21)18-11-6-7-14-23(17)18/h4-9,11-14H,2-3,10H2,1H3
InChIKeyOIRNVRUHXIHQIL-UHFFFAOYSA-N
XLogP6.33
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene?
The IUPAC name of 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene (CID 102265136) is 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene.
What is the SMILES notation for 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene?
The canonical SMILES for 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene is CCCCc1c2c(oc3ccc4ccccc4c32)c2ccccn12.
What is the InChIKey of 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene?
The InChIKey is OIRNVRUHXIHQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-2-3-10-17-21-20-16-9-5-4-8-15(16)12-13-19(20)24-22(21)18-11-6-7-14-23(17)18/h4-9,11-14H,2-3,10H2,1H3.
What are the key properties of 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene?
3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene has a molecular weight of 313.40 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene is sourced from PubChem (CID 102265136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).