2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile

C103H96ClN13O11 — CID 158251244

About 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile

2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile (PubChem CID 158251244) has the molecular formula C103H96ClN13O11 and a molecular weight of 1727.43 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile
• PubChem CID: 158251244
• Molecular Formula: C103H96ClN13O11
• Molecular Weight: 1727.43 g/mol
• Exact Mass: 1725.70
• IUPAC Name: 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile
• SMILES: CCCCCCCCOC(=O)c1[nH]c2cccc3c2c1CCNC3=O.N#Cc1[nH]c2cccc3c2c1CCNC3=O.O=C1NCCc2c(-c3ccc(Cl)cc3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc(O)cc3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccccc3CCCO)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccccc3O)[nH]c3cccc1c23
• InChI: InChI=1S/C20H26N2O3.C20H20N2O2.C17H13ClN2O.2C17H14N2O2.C12H9N3O/c1-2-3-4-5-6-7-13-25-20(24)18-14-11-12-21-19(23)15-9-8-10-16(22-18)17(14)15;23-12-4-6-13-5-1-2-7-14(13)19-15-10-11-21-20(24)16-8-3-9-17(22-19)18(15)16;18-11-6-4-10(5-7-11)16-12-8-9-19-17(21)13-2-1-3-14(20-16)15(12)13;20-14-7-2-1-4-10(14)16-11-8-9-18-17(21)12-5-3-6-13(19-16)15(11)12;20-11-6-4-10(5-7-11)16-12-8-9-18-17(21)13-2-1-3-14(19-16)15(12)13;13-6-10-7-4-5-14-12(16)8-2-1-3-9(15-10)11(7)8/h8-10,22H,2-7,11-13H2,1H3,(H,21,23);1-3,5,7-9,22-23H,4,6,10-12H2,(H,21,24);1-7,20H,8-9H2,(H,19,21);2*1-7,19-20H,8-9H2,(H,18,21);1-3,15H,4-5H2,(H,14,16)
• InChIKey: GGSWIUYJUWISRO-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 380.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.43
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile?

The IUPAC name of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile (CID 158251244) is 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile.

What is the SMILES notation for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile?

The canonical SMILES for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile is CCCCCCCCOC(=O)c1[nH]c2cccc3c2c1CCNC3=O.N#Cc1[nH]c2cccc3c2c1CCNC3=O.O=C1NCCc2c(-c3ccc(Cl)cc3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc(O)cc3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccccc3CCCO)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccccc3O)[nH]c3cccc1c23.

What is the InChIKey of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile?

The InChIKey is GGSWIUYJUWISRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.C20H20N2O2.C17H13ClN2O.2C17H14N2O2.C12H9N3O/c1-2-3-4-5-6-7-13-25-20(24)18-14-11-12-21-19(23)15-9-8-10-16(22-18)17(14)15;23-12-4-6-13-5-1-2-7-14(13)19-15-10-11-21-20(24)16-8-3-9-17(22-19)18(15)16;18-11-6-4-10(5-7-11)16-12-8-9-19-17(21)13-2-1-3-14(20-16)15(12)13;20-14-7-2-1-4-10(14)16-11-8-9-18-17(21)12-5-3-6-13(19-16)15(11)12;20-11-6-4-10(5-7-11)16-12-8-9-18-17(21)13-2-1-3-14(19-16)15(12)13;13-6-10-7-4-5-14-12(16)8-2-1-3-9(15-10)11(7)8/h8-10,22H,2-7,11-13H2,1H3,(H,21,23);1-3,5,7-9,22-23H,4,6,10-12H2,(H,21,24);1-7,20H,8-9H2,(H,19,21);2*1-7,19-20H,8-9H2,(H,18,21);1-3,15H,4-5H2,(H,14,16).

What are the key properties of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile?

2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile has a molecular weight of 1727.43 g/mol, XLogP of 17.77, 15 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile is sourced from PubChem (CID 158251244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).