3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one

C20H10N4O — CID 153364617

IUPAC3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one
SMILESO=c1cc2c3nccnc3c3cccc4c5[nH]ccnc5c(c1)c2c34
InChIInChI=1S/C20H10N4O/c25-10-8-13-16-14(9-10)20-18(22-5-7-24-20)12-3-1-2-11(15(12)16)17-19(13)23-6-4-21-17/h1-9,21H
InChIKeyKOBLBUHPPCMZCS-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.76
Rot. Bonds

About 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one

3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one (PubChem CID 153364617) has the molecular formula C20H10N4O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one.

Molecular Properties

Compound Name3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one
PubChem CID153364617
Molecular FormulaC20H10N4O
Molecular Weight322.33 g/mol
Exact Mass322.09
IUPAC Name3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one
SMILESO=c1cc2c3nccnc3c3cccc4c5[nH]ccnc5c(c1)c2c34
InChIInChI=1S/C20H10N4O/c25-10-8-13-16-14(9-10)20-18(22-5-7-24-20)12-3-1-2-11(15(12)16)17-19(13)23-6-4-21-17/h1-9,21H
InChIKeyKOBLBUHPPCMZCS-UHFFFAOYSA-N
XLogP3.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one?
The IUPAC name of 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one (CID 153364617) is 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one.
What is the SMILES notation for 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one?
The canonical SMILES for 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one is O=c1cc2c3nccnc3c3cccc4c5[nH]ccnc5c(c1)c2c34.
What is the InChIKey of 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one?
The InChIKey is KOBLBUHPPCMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O/c25-10-8-13-16-14(9-10)20-18(22-5-7-24-20)12-3-1-2-11(15(12)16)17-19(13)23-6-4-21-17/h1-9,21H.
What are the key properties of 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one?
3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one has a molecular weight of 322.33 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,11,13,15,18,20,23-undecaen-10-one is sourced from PubChem (CID 153364617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).