11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H32N2O4 — CID 73256801

IUPAC11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCN3CC4CC(C3)c3cccc(=O)n3C4)CCC12
InChIInChI=1S/C28H32N2O4/c31-27-8-4-7-25-21-13-19(16-30(25)27)15-29(17-21)11-12-33-22-9-10-23-26(14-22)34-18-24(28(23)32)20-5-2-1-3-6-20/h1-8,18-19,21-23,26H,9-17H2
InChIKeyFDIDRRORXMFSGY-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.46
Rot. Bonds5

About 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73256801) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID73256801
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCN3CC4CC(C3)c3cccc(=O)n3C4)CCC12
InChIInChI=1S/C28H32N2O4/c31-27-8-4-7-25-21-13-19(16-30(25)27)15-29(17-21)11-12-33-22-9-10-23-26(14-22)34-18-24(28(23)32)20-5-2-1-3-6-20/h1-8,18-19,21-23,26H,9-17H2
InChIKeyFDIDRRORXMFSGY-UHFFFAOYSA-N
XLogP3.46
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73256801) is 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C1C(c2ccccc2)=COC2CC(OCCN3CC4CC(C3)c3cccc(=O)n3C4)CCC12.
What is the InChIKey of 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FDIDRRORXMFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-27-8-4-7-25-21-13-19(16-30(25)27)15-29(17-21)11-12-33-22-9-10-23-26(14-22)34-18-24(28(23)32)20-5-2-1-3-6-20/h1-8,18-19,21-23,26H,9-17H2.
What are the key properties of 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 460.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73256801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).