14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one

C22H15N3O3 — CID 162398122

IUPAC14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one
SMILESO=c1n(Cc2ccccc2)c2ccccc2c2c3cc4c(cc3nn12)OCO4
InChIInChI=1S/C22H15N3O3/c26-22-24(12-14-6-2-1-3-7-14)18-9-5-4-8-15(18)21-16-10-19-20(28-13-27-19)11-17(16)23-25(21)22/h1-11H,12-13H2
InChIKeyZSPJHSIOVBLZQZ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.58
Rot. Bonds2

About 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one

14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one (PubChem CID 162398122) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one.

Molecular Properties

Compound Name14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one
PubChem CID162398122
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one
SMILESO=c1n(Cc2ccccc2)c2ccccc2c2c3cc4c(cc3nn12)OCO4
InChIInChI=1S/C22H15N3O3/c26-22-24(12-14-6-2-1-3-7-14)18-9-5-4-8-15(18)21-16-10-19-20(28-13-27-19)11-17(16)23-25(21)22/h1-11H,12-13H2
InChIKeyZSPJHSIOVBLZQZ-UHFFFAOYSA-N
XLogP3.58
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one?
The IUPAC name of 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one (CID 162398122) is 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one.
What is the SMILES notation for 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one?
The canonical SMILES for 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one is O=c1n(Cc2ccccc2)c2ccccc2c2c3cc4c(cc3nn12)OCO4.
What is the InChIKey of 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one?
The InChIKey is ZSPJHSIOVBLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3/c26-22-24(12-14-6-2-1-3-7-14)18-9-5-4-8-15(18)21-16-10-19-20(28-13-27-19)11-17(16)23-25(21)22/h1-11H,12-13H2.
What are the key properties of 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one?
14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one has a molecular weight of 369.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one is sourced from PubChem (CID 162398122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).