5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

C29H32N2O3 — CID 133070091

IUPAC5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESCCC(C(=O)N1CCOc2ccccc2C(=O)NCCCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-2-25(23-12-4-3-5-13-23)29(33)31-19-20-34-27-17-9-8-16-26(27)28(32)30-18-10-15-22-11-6-7-14-24(22)21-31/h3-9,11-14,16-17,25H,2,10,15,18-21H2,1H3,(H,30,32)
InChIKeyNVPRVJXQNYCEPG-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.96
Rot. Bonds3

About 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (PubChem CID 133070091) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.

Molecular Properties

Compound Name5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
PubChem CID133070091
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESCCC(C(=O)N1CCOc2ccccc2C(=O)NCCCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-2-25(23-12-4-3-5-13-23)29(33)31-19-20-34-27-17-9-8-16-26(27)28(32)30-18-10-15-22-11-6-7-14-24(22)21-31/h3-9,11-14,16-17,25H,2,10,15,18-21H2,1H3,(H,30,32)
InChIKeyNVPRVJXQNYCEPG-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The IUPAC name of 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (CID 133070091) is 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.
What is the SMILES notation for 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The canonical SMILES for 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is CCC(C(=O)N1CCOc2ccccc2C(=O)NCCCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The InChIKey is NVPRVJXQNYCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-2-25(23-12-4-3-5-13-23)29(33)31-19-20-34-27-17-9-8-16-26(27)28(32)30-18-10-15-22-11-6-7-14-24(22)21-31/h3-9,11-14,16-17,25H,2,10,15,18-21H2,1H3,(H,30,32).
What are the key properties of 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one has a molecular weight of 456.59 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is sourced from PubChem (CID 133070091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).