1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one

C20H20N2O — CID 118545246

IUPAC1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
SMILESCC12CCC(c3c1n1ccc(=O)nc1c1ccccc31)C2(C)C
InChIInChI=1S/C20H20N2O/c1-19(2)14-8-10-20(19,3)17-16(14)12-6-4-5-7-13(12)18-21-15(23)9-11-22(17)18/h4-7,9,11,14H,8,10H2,1-3H3
InChIKeyNZHLAKSOPYRCGP-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.02
Rot. Bonds

About 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one

1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one (PubChem CID 118545246) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one.

Molecular Properties

Compound Name1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
PubChem CID118545246
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
SMILESCC12CCC(c3c1n1ccc(=O)nc1c1ccccc31)C2(C)C
InChIInChI=1S/C20H20N2O/c1-19(2)14-8-10-20(19,3)17-16(14)12-6-4-5-7-13(12)18-21-15(23)9-11-22(17)18/h4-7,9,11,14H,8,10H2,1-3H3
InChIKeyNZHLAKSOPYRCGP-UHFFFAOYSA-N
XLogP4.02
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The IUPAC name of 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one (CID 118545246) is 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one.
What is the SMILES notation for 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The canonical SMILES for 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one is CC12CCC(c3c1n1ccc(=O)nc1c1ccccc31)C2(C)C.
What is the InChIKey of 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The InChIKey is NZHLAKSOPYRCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-19(2)14-8-10-20(19,3)17-16(14)12-6-4-5-7-13(12)18-21-15(23)9-11-22(17)18/h4-7,9,11,14H,8,10H2,1-3H3.
What are the key properties of 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one has a molecular weight of 304.39 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19,19-trimethyl-3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one is sourced from PubChem (CID 118545246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).