2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione

C25H29N3O3 — CID 138990013

IUPAC2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione
SMILESO=C1CC(c2ccccc2)NCCCCN2CC3C(N1)OC(c1ccccc1)C3C2=O
InChIInChI=1S/C25H29N3O3/c29-21-15-20(17-9-3-1-4-10-17)26-13-7-8-14-28-16-19-22(25(28)30)23(31-24(19)27-21)18-11-5-2-6-12-18/h1-6,9-12,19-20,22-24,26H,7-8,13-16H2,(H,27,29)
InChIKeyYHPGHIVAUHFRNR-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.79
Rot. Bonds2

About 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione

2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione (PubChem CID 138990013) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione.

Molecular Properties

Compound Name2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione
PubChem CID138990013
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione
SMILESO=C1CC(c2ccccc2)NCCCCN2CC3C(N1)OC(c1ccccc1)C3C2=O
InChIInChI=1S/C25H29N3O3/c29-21-15-20(17-9-3-1-4-10-17)26-13-7-8-14-28-16-19-22(25(28)30)23(31-24(19)27-21)18-11-5-2-6-12-18/h1-6,9-12,19-20,22-24,26H,7-8,13-16H2,(H,27,29)
InChIKeyYHPGHIVAUHFRNR-UHFFFAOYSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione?
The IUPAC name of 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione (CID 138990013) is 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione.
What is the SMILES notation for 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione?
The canonical SMILES for 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione is O=C1CC(c2ccccc2)NCCCCN2CC3C(N1)OC(c1ccccc1)C3C2=O.
What is the InChIKey of 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione?
The InChIKey is YHPGHIVAUHFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-21-15-20(17-9-3-1-4-10-17)26-13-7-8-14-28-16-19-22(25(28)30)23(31-24(19)27-21)18-11-5-2-6-12-18/h1-6,9-12,19-20,22-24,26H,7-8,13-16H2,(H,27,29).
What are the key properties of 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione?
2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione has a molecular weight of 419.53 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diphenyl-3-oxa-5,9,14-triazatricyclo[12.2.1.04,16]heptadecane-6,17-dione is sourced from PubChem (CID 138990013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).