4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one

C23H24N2O — CID 15646137

IUPAC4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccccc1
InChIInChI=1S/C23H24N2O/c26-22(16-7-2-1-3-8-16)11-6-14-25-17-12-13-21(25)23-18-9-4-5-10-19(18)24-20(23)15-17/h1-5,7-10,17,21,24H,6,11-15H2
InChIKeyREORQBPIKFRAOM-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.89
Rot. Bonds5

About 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one

4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one (PubChem CID 15646137) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one
PubChem CID15646137
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccccc1
InChIInChI=1S/C23H24N2O/c26-22(16-7-2-1-3-8-16)11-6-14-25-17-12-13-21(25)23-18-9-4-5-10-19(18)24-20(23)15-17/h1-5,7-10,17,21,24H,6,11-15H2
InChIKeyREORQBPIKFRAOM-UHFFFAOYSA-N
XLogP4.89
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one (CID 15646137) is 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one is O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccccc1.
What is the InChIKey of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one?
The InChIKey is REORQBPIKFRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c26-22(16-7-2-1-3-8-16)11-6-14-25-17-12-13-21(25)23-18-9-4-5-10-19(18)24-20(23)15-17/h1-5,7-10,17,21,24H,6,11-15H2.
What are the key properties of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one?
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one has a molecular weight of 344.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 15646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).