6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile

C99H81Cl2FN14O6 — CID 158225850

IUPAC6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile
SMILESCc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(Cl)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3Cl)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3F)cc3c2N1CC3
InChIInChI=1S/2C17H13N3O.C17H16N2O.2C16H13ClN2O.C16H13FN2O/c18-9-13-3-5-19-10-15(13)14-7-11-1-2-16(21)20-6-4-12(8-14)17(11)20;18-8-11-5-15(10-19-9-11)14-6-12-1-2-16(21)20-4-3-13(7-14)17(12)20;1-11-4-6-18-10-15(11)14-8-12-2-3-16(20)19-7-5-13(9-14)17(12)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19;17-14-7-13(8-18-9-14)12-5-10-1-2-15(20)19-4-3-11(6-12)16(10)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19/h3,5,7-8,10H,1-2,4,6H2;5-7,9-10H,1-4H2;4,6,8-10H,2-3,5,7H2,1H3;3,5,7-9H,1-2,4,6H2;5-9H,1-4H2;3,5,7-9H,1-2,4,6H2
InChIKeyGDUFCBMDMDCMMR-UHFFFAOYSA-N
MW1652.73 g/mol
LogP17.00
Rot. Bonds6

About 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile

6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile (PubChem CID 158225850) has the molecular formula C99H81Cl2FN14O6 and a molecular weight of 1652.73 g/mol. Its IUPAC name is 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile
PubChem CID158225850
Molecular FormulaC99H81Cl2FN14O6
Molecular Weight1652.73 g/mol
Exact Mass1650.58
IUPAC Name6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile
SMILESCc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(Cl)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3Cl)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3F)cc3c2N1CC3
InChIInChI=1S/2C17H13N3O.C17H16N2O.2C16H13ClN2O.C16H13FN2O/c18-9-13-3-5-19-10-15(13)14-7-11-1-2-16(21)20-6-4-12(8-14)17(11)20;18-8-11-5-15(10-19-9-11)14-6-12-1-2-16(21)20-4-3-13(7-14)17(12)20;1-11-4-6-18-10-15(11)14-8-12-2-3-16(20)19-7-5-13(9-14)17(12)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19;17-14-7-13(8-18-9-14)12-5-10-1-2-15(20)19-4-3-11(6-12)16(10)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19/h3,5,7-8,10H,1-2,4,6H2;5-7,9-10H,1-4H2;4,6,8-10H,2-3,5,7H2,1H3;3,5,7-9H,1-2,4,6H2;5-9H,1-4H2;3,5,7-9H,1-2,4,6H2
InChIKeyGDUFCBMDMDCMMR-UHFFFAOYSA-N
XLogP17.00
TPSA246.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.73
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile (CID 158225850) is 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile is Cc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1ccncc1-c1cc2c3c(c1)CCN3C(=O)CC2.N#Cc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(Cl)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3Cl)cc3c2N1CC3.O=C1CCc2cc(-c3cnccc3F)cc3c2N1CC3.
What is the InChIKey of 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile?
The InChIKey is GDUFCBMDMDCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N3O.C17H16N2O.2C16H13ClN2O.C16H13FN2O/c18-9-13-3-5-19-10-15(13)14-7-11-1-2-16(21)20-6-4-12(8-14)17(11)20;18-8-11-5-15(10-19-9-11)14-6-12-1-2-16(21)20-4-3-13(7-14)17(12)20;1-11-4-6-18-10-15(11)14-8-12-2-3-16(20)19-7-5-13(9-14)17(12)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19;17-14-7-13(8-18-9-14)12-5-10-1-2-15(20)19-4-3-11(6-12)16(10)19;17-14-3-5-18-9-13(14)12-7-10-1-2-15(20)19-6-4-11(8-12)16(10)19/h3,5,7-8,10H,1-2,4,6H2;5-7,9-10H,1-4H2;4,6,8-10H,2-3,5,7H2,1H3;3,5,7-9H,1-2,4,6H2;5-9H,1-4H2;3,5,7-9H,1-2,4,6H2.
What are the key properties of 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile?
6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile has a molecular weight of 1652.73 g/mol, XLogP of 17.00, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-chloro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-fluoro-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(4-methyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-4-carbonitrile;5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 158225850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).