11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol

C51H49Cl2FN14O5 — CID 159651646

About 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol

11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol (PubChem CID 159651646) has the molecular formula C51H49Cl2FN14O5 and a molecular weight of 1027.95 g/mol. Its IUPAC name is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol.

Molecular Properties

• Compound Name: 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol
• PubChem CID: 159651646
• Molecular Formula: C51H49Cl2FN14O5
• Molecular Weight: 1027.95 g/mol
• Exact Mass: 1026.34
• IUPAC Name: 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol
• SMILES: COc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1O)C1CCOCC1.Cc1nnn(C)c1-c1cnc2c3c(=O)[nH]c(Cl)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C26H26ClN7O3.C25H23ClFN7O2/c1-14-24(33(2)32-31-14)16-11-18-22(29-13-16)21-17(12-20(27)30-26(21)36-3)34(18)25(15-6-9-37-10-7-15)23-19(35)5-4-8-28-23;1-13-23(33(2)32-31-13)15-10-18-22(29-12-15)20-17(11-19(26)30-25(20)35)34(18)24(14-5-8-36-9-6-14)21-16(27)4-3-7-28-21/h4-5,8,11-13,15,25,35H,6-7,9-10H2,1-3H3;3-4,7,10-12,14,24H,5-6,8-9H2,1-2H3,(H,30,35)
• InChIKey: MRQLAQWJKBODEJ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 216.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.95
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?

The IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol (CID 159651646) is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol.

What is the SMILES notation for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?

The canonical SMILES for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol is COc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1O)C1CCOCC1.Cc1nnn(C)c1-c1cnc2c3c(=O)[nH]c(Cl)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?

The InChIKey is MRQLAQWJKBODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3.C25H23ClFN7O2/c1-14-24(33(2)32-31-14)16-11-18-22(29-13-16)21-17(12-20(27)30-26(21)36-3)34(18)25(15-6-9-37-10-7-15)23-19(35)5-4-8-28-23;1-13-23(33(2)32-31-13)15-10-18-22(29-12-15)20-17(11-19(26)30-25(20)35)34(18)24(14-5-8-36-9-6-14)21-16(27)4-3-7-28-21/h4-5,8,11-13,15,25,35H,6-7,9-10H2,1-3H3;3-4,7,10-12,14,24H,5-6,8-9H2,1-2H3,(H,30,35).

What are the key properties of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?

11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol has a molecular weight of 1027.95 g/mol, XLogP of 8.65, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one;2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol is sourced from PubChem (CID 159651646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).