2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one

C24H25N3O4 — CID 139402449

IUPAC2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one
SMILESO=C1C2=C(O)C(O)C=CN2C(C(c2ccccc2)c2ccccc2)N2CCOCCN12
InChIInChI=1S/C24H25N3O4/c28-19-11-12-25-21(22(19)29)24(30)27-14-16-31-15-13-26(27)23(25)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-20,23,28-29H,13-16H2
InChIKeyXQVDQMSSRUEDOJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.19
Rot. Bonds3

About 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one

2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one (PubChem CID 139402449) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one.

Molecular Properties

Compound Name2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one
PubChem CID139402449
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one
SMILESO=C1C2=C(O)C(O)C=CN2C(C(c2ccccc2)c2ccccc2)N2CCOCCN12
InChIInChI=1S/C24H25N3O4/c28-19-11-12-25-21(22(19)29)24(30)27-14-16-31-15-13-26(27)23(25)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-20,23,28-29H,13-16H2
InChIKeyXQVDQMSSRUEDOJ-UHFFFAOYSA-N
XLogP2.19
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one?
The IUPAC name of 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one (CID 139402449) is 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one.
What is the SMILES notation for 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one?
The canonical SMILES for 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one is O=C1C2=C(O)C(O)C=CN2C(C(c2ccccc2)c2ccccc2)N2CCOCCN12.
What is the InChIKey of 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one?
The InChIKey is XQVDQMSSRUEDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-19-11-12-25-21(22(19)29)24(30)27-14-16-31-15-13-26(27)23(25)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19-20,23,28-29H,13-16H2.
What are the key properties of 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one?
2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one has a molecular weight of 419.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one is sourced from PubChem (CID 139402449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).