1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

C18H15FN4O — CID 153452502

IUPAC1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(F)c2-c2ccccc21
InChIInChI=1S/C18H15FN4O/c1-2-16(24)22-11-12-7-3-4-8-13(12)17-18(23(19)21-20-17)14-9-5-6-10-15(14)22/h3-10H,2,11H2,1H3
InChIKeyOJBALMOOALGERW-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.60
Rot. Bonds1

About 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (PubChem CID 153452502) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
PubChem CID153452502
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(F)c2-c2ccccc21
InChIInChI=1S/C18H15FN4O/c1-2-16(24)22-11-12-7-3-4-8-13(12)17-18(23(19)21-20-17)14-9-5-6-10-15(14)22/h3-10H,2,11H2,1H3
InChIKeyOJBALMOOALGERW-UHFFFAOYSA-N
XLogP3.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The IUPAC name of 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (CID 153452502) is 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is CCC(=O)N1Cc2ccccc2-c2nnn(F)c2-c2ccccc21.
What is the InChIKey of 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The InChIKey is OJBALMOOALGERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-2-16(24)22-11-12-7-3-4-8-13(12)17-18(23(19)21-20-17)14-9-5-6-10-15(14)22/h3-10H,2,11H2,1H3.
What are the key properties of 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one has a molecular weight of 322.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is sourced from PubChem (CID 153452502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).