5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one

C20H19FN2O — CID 90254140

IUPAC5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one
SMILESCC12CCC(c3c1n1cc(F)c4ccccc4c1nc3=O)C2(C)C
InChIInChI=1S/C20H19FN2O/c1-19(2)13-8-9-20(19,3)16-15(13)18(24)22-17-12-7-5-4-6-11(12)14(21)10-23(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeyOWKSWOKSNCOLBZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.16
Rot. Bonds

About 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one

5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one (PubChem CID 90254140) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one.

Molecular Properties

Compound Name5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one
PubChem CID90254140
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one
SMILESCC12CCC(c3c1n1cc(F)c4ccccc4c1nc3=O)C2(C)C
InChIInChI=1S/C20H19FN2O/c1-19(2)13-8-9-20(19,3)16-15(13)18(24)22-17-12-7-5-4-6-11(12)14(21)10-23(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeyOWKSWOKSNCOLBZ-UHFFFAOYSA-N
XLogP4.16
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one?
The IUPAC name of 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one (CID 90254140) is 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one.
What is the SMILES notation for 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one?
The canonical SMILES for 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one is CC12CCC(c3c1n1cc(F)c4ccccc4c1nc3=O)C2(C)C.
What is the InChIKey of 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one?
The InChIKey is OWKSWOKSNCOLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-19(2)13-8-9-20(19,3)16-15(13)18(24)22-17-12-7-5-4-6-11(12)14(21)10-23(16)17/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one?
5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one has a molecular weight of 322.38 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,19,19-trimethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one is sourced from PubChem (CID 90254140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).