3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one

C19H24N2O — CID 73164138

IUPAC3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one
SMILESCc1ccc(C23NCCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C19H24N2O/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(22)21(19)10-2-9-20-19/h3-4,7-8,13-14,16-17,20H,2,5-6,9-11H2,1H3
InChIKeyPFJNRWQTKANKBB-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.65
Rot. Bonds1

About 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one

3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one (PubChem CID 73164138) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one
PubChem CID73164138
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one
SMILESCc1ccc(C23NCCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C19H24N2O/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(22)21(19)10-2-9-20-19/h3-4,7-8,13-14,16-17,20H,2,5-6,9-11H2,1H3
InChIKeyPFJNRWQTKANKBB-UHFFFAOYSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one?
The IUPAC name of 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one (CID 73164138) is 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one.
What is the SMILES notation for 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one?
The canonical SMILES for 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one is Cc1ccc(C23NCCCN2C(=O)C2C4CCC(C4)C23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one?
The InChIKey is PFJNRWQTKANKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(22)21(19)10-2-9-20-19/h3-4,7-8,13-14,16-17,20H,2,5-6,9-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one?
3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one has a molecular weight of 296.41 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4,8-diazatetracyclo[9.2.1.02,10.03,8]tetradecan-9-one is sourced from PubChem (CID 73164138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).