10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

C21H22N4O — CID 102389474

IUPAC10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESC=CCN1COc2c(cc3c4c2c2ccncc2n4CN(CC=C)C3)C1
InChIInChI=1S/C21H22N4O/c1-3-7-23-11-15-9-16-12-24(8-4-2)14-26-21(16)19-17-5-6-22-10-18(17)25(13-23)20(15)19/h3-6,9-10H,1-2,7-8,11-14H2
InChIKeyVWTNAZZVRMYERL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.49
Rot. Bonds4

About 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (PubChem CID 102389474) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.

Molecular Properties

Compound Name10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
PubChem CID102389474
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESC=CCN1COc2c(cc3c4c2c2ccncc2n4CN(CC=C)C3)C1
InChIInChI=1S/C21H22N4O/c1-3-7-23-11-15-9-16-12-24(8-4-2)14-26-21(16)19-17-5-6-22-10-18(17)25(13-23)20(15)19/h3-6,9-10H,1-2,7-8,11-14H2
InChIKeyVWTNAZZVRMYERL-UHFFFAOYSA-N
XLogP3.49
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-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 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The IUPAC name of 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (CID 102389474) is 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.
What is the SMILES notation for 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The canonical SMILES for 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is C=CCN1COc2c(cc3c4c2c2ccncc2n4CN(CC=C)C3)C1.
What is the InChIKey of 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The InChIKey is VWTNAZZVRMYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-7-23-11-15-9-16-12-24(8-4-2)14-26-21(16)19-17-5-6-22-10-18(17)25(13-23)20(15)19/h3-6,9-10H,1-2,7-8,11-14H2.
What are the key properties of 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene has a molecular weight of 346.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is sourced from PubChem (CID 102389474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).