2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene

C20H21NO — CID 156533413

IUPAC2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene
SMILESC1=CC2=C(C=CC3NC4=CCC5CCC=CC5=C4OC23)CC1
InChIInChI=1S/C20H21NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h3-4,7-9,11-12,14,17,19,21H,1-2,5-6,10H2
InChIKeyOJLVODCDAMRLKO-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.07
Rot. Bonds

About 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene

2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene (PubChem CID 156533413) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene.

Molecular Properties

Compound Name2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene
PubChem CID156533413
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene
SMILESC1=CC2=C(C=CC3NC4=CCC5CCC=CC5=C4OC23)CC1
InChIInChI=1S/C20H21NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h3-4,7-9,11-12,14,17,19,21H,1-2,5-6,10H2
InChIKeyOJLVODCDAMRLKO-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene 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 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene?
The IUPAC name of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene (CID 156533413) is 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene.
What is the SMILES notation for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene?
The canonical SMILES for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene is C1=CC2=C(C=CC3NC4=CCC5CCC=CC5=C4OC23)CC1.
What is the InChIKey of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene?
The InChIKey is OJLVODCDAMRLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h3-4,7-9,11-12,14,17,19,21H,1-2,5-6,10H2.
What are the key properties of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene?
2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene has a molecular weight of 291.39 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,20-hexaene is sourced from PubChem (CID 156533413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).