8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione

C24H26N6O5 — CID 134941654

IUPAC8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione
SMILESO=C1COc2ccccc2OCC(=O)NCCN(C(=O)Cn2cc(-c3ccccc3)nn2)CCN1
InChIInChI=1S/C24H26N6O5/c31-22-16-34-20-8-4-5-9-21(20)35-17-23(32)26-11-13-29(12-10-25-22)24(33)15-30-14-19(27-28-30)18-6-2-1-3-7-18/h1-9,14H,10-13,15-17H2,(H,25,31)(H,26,32)
InChIKeyOGRXOSKWHHLPKC-UHFFFAOYSA-N
MW478.51 g/mol
LogP0.48
Rot. Bonds3

About 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione

8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione (PubChem CID 134941654) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione.

Molecular Properties

Compound Name8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione
PubChem CID134941654
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione
SMILESO=C1COc2ccccc2OCC(=O)NCCN(C(=O)Cn2cc(-c3ccccc3)nn2)CCN1
InChIInChI=1S/C24H26N6O5/c31-22-16-34-20-8-4-5-9-21(20)35-17-23(32)26-11-13-29(12-10-25-22)24(33)15-30-14-19(27-28-30)18-6-2-1-3-7-18/h1-9,14H,10-13,15-17H2,(H,25,31)(H,26,32)
InChIKeyOGRXOSKWHHLPKC-UHFFFAOYSA-N
XLogP0.48
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione?
The IUPAC name of 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione (CID 134941654) is 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione.
What is the SMILES notation for 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione?
The canonical SMILES for 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione is O=C1COc2ccccc2OCC(=O)NCCN(C(=O)Cn2cc(-c3ccccc3)nn2)CCN1.
What is the InChIKey of 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione?
The InChIKey is OGRXOSKWHHLPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c31-22-16-34-20-8-4-5-9-21(20)35-17-23(32)26-11-13-29(12-10-25-22)24(33)15-30-14-19(27-28-30)18-6-2-1-3-7-18/h1-9,14H,10-13,15-17H2,(H,25,31)(H,26,32).
What are the key properties of 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione?
8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione has a molecular weight of 478.51 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-phenyltriazol-1-yl)acetyl]-2,14-dioxa-5,8,11-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-4,12-dione is sourced from PubChem (CID 134941654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).