2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one

C29H23NO2 — CID 102587384

IUPAC2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
SMILESO=C1c2ccccc2-c2ccccc2C2(Cc3ccccc3)OCC(c3ccccc3)N12
InChIInChI=1S/C29H23NO2/c31-28-25-17-8-7-15-23(25)24-16-9-10-18-26(24)29(19-21-11-3-1-4-12-21)30(28)27(20-32-29)22-13-5-2-6-14-22/h1-18,27H,19-20H2
InChIKeyLTYPZTUFYQZPFJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.98
Rot. Bonds3

About 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one

2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one (PubChem CID 102587384) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one.

Molecular Properties

Compound Name2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
PubChem CID102587384
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
SMILESO=C1c2ccccc2-c2ccccc2C2(Cc3ccccc3)OCC(c3ccccc3)N12
InChIInChI=1S/C29H23NO2/c31-28-25-17-8-7-15-23(25)24-16-9-10-18-26(24)29(19-21-11-3-1-4-12-21)30(28)27(20-32-29)22-13-5-2-6-14-22/h1-18,27H,19-20H2
InChIKeyLTYPZTUFYQZPFJ-UHFFFAOYSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one?
The IUPAC name of 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one (CID 102587384) is 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one.
What is the SMILES notation for 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one?
The canonical SMILES for 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one is O=C1c2ccccc2-c2ccccc2C2(Cc3ccccc3)OCC(c3ccccc3)N12.
What is the InChIKey of 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one?
The InChIKey is LTYPZTUFYQZPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2/c31-28-25-17-8-7-15-23(25)24-16-9-10-18-26(24)29(19-21-11-3-1-4-12-21)30(28)27(20-32-29)22-13-5-2-6-14-22/h1-18,27H,19-20H2.
What are the key properties of 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one?
2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one has a molecular weight of 417.51 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one is sourced from PubChem (CID 102587384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).