2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

C18H15FN2O — CID 71733076

IUPAC2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESNc1c(-c2ccc(F)cc2)c(=O)c2cccc3c2n1CCC3
InChIInChI=1S/C18H15FN2O/c19-13-8-6-11(7-9-13)15-17(22)14-5-1-3-12-4-2-10-21(16(12)14)18(15)20/h1,3,5-9H,2,4,10,20H2
InChIKeyIRTPUBUBQPAUTI-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.34
Rot. Bonds1

About 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (PubChem CID 71733076) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.

Molecular Properties

Compound Name2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
PubChem CID71733076
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESNc1c(-c2ccc(F)cc2)c(=O)c2cccc3c2n1CCC3
InChIInChI=1S/C18H15FN2O/c19-13-8-6-11(7-9-13)15-17(22)14-5-1-3-12-4-2-10-21(16(12)14)18(15)20/h1,3,5-9H,2,4,10,20H2
InChIKeyIRTPUBUBQPAUTI-UHFFFAOYSA-N
XLogP3.34
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 2786883
3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 154882482
3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54687818
13-methyl-11-oxa-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14)-tetraene-12,15-dione
CID 110273833
6-hydroxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),13(17),14-tetraene-4,8-dione
CID 59754434
14-methyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765479
4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 110273026
12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione
CID 2989592
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545903
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-ol
CID 116983852
4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile
CID 11187868
3-anilino-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54718985

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The IUPAC name of 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (CID 71733076) is 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.
What is the SMILES notation for 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The canonical SMILES for 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is Nc1c(-c2ccc(F)cc2)c(=O)c2cccc3c2n1CCC3.
What is the InChIKey of 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The InChIKey is IRTPUBUBQPAUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c19-13-8-6-11(7-9-13)15-17(22)14-5-1-3-12-4-2-10-21(16(12)14)18(15)20/h1,3,5-9H,2,4,10,20H2.
What are the key properties of 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one has a molecular weight of 294.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 71733076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).