1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol

C43H47ClFN7O2 — CID 123135962

About 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol

1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol (PubChem CID 123135962) has the molecular formula C43H47ClFN7O2 and a molecular weight of 748.35 g/mol. Its IUPAC name is 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol
• PubChem CID: 123135962
• Molecular Formula: C43H47ClFN7O2
• Molecular Weight: 748.35 g/mol
• Exact Mass: 747.35
• IUPAC Name: 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol
• SMILES: Cc1ccc(C(O)Cn2c3c(c4cccc(F)c42)CC(Cc2ncc(C(C)(O)Cn4c5c(c6ccc(Cl)cc64)C4CCCC(C5)N4C)cn2)N(C)C3)cn1
• InChI: InChI=1S/C43H47ClFN7O2/c1-25-11-12-26(19-46-25)39(53)23-51-38-22-49(3)30(16-33(38)31-8-6-9-34(45)42(31)51)18-40-47-20-27(21-48-40)43(2,54)24-52-36-15-28(44)13-14-32(36)41-35-10-5-7-29(50(35)4)17-37(41)52/h6,8-9,11-15,19-21,29-30,35,39,53-54H,5,7,10,16-18,22-24H2,1-4H3
• InChIKey: XFGBNHKMOKVICA-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 95.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.35
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol?

The IUPAC name of 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol (CID 123135962) is 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol.

What is the SMILES notation for 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol?

The canonical SMILES for 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol is Cc1ccc(C(O)Cn2c3c(c4cccc(F)c42)CC(Cc2ncc(C(C)(O)Cn4c5c(c6ccc(Cl)cc64)C4CCCC(C5)N4C)cn2)N(C)C3)cn1.

What is the InChIKey of 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol?

The InChIKey is XFGBNHKMOKVICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClFN7O2/c1-25-11-12-26(19-46-25)39(53)23-51-38-22-49(3)30(16-33(38)31-8-6-9-34(45)42(31)51)18-40-47-20-27(21-48-40)43(2,54)24-52-36-15-28(44)13-14-32(36)41-35-10-5-7-29(50(35)4)17-37(41)52/h6,8-9,11-15,19-21,29-30,35,39,53-54H,5,7,10,16-18,22-24H2,1-4H3.

What are the key properties of 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol?

1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 748.35 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 123135962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).