4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol

C46H49ClFN5O2 — CID 123560345

About 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol

4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol (PubChem CID 123560345) has the molecular formula C46H49ClFN5O2 and a molecular weight of 758.38 g/mol. Its IUPAC name is 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol.

Molecular Properties

• Compound Name: 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol
• PubChem CID: 123560345
• Molecular Formula: C46H49ClFN5O2
• Molecular Weight: 758.38 g/mol
• Exact Mass: 757.36
• IUPAC Name: 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol
• SMILES: Cc1ccc2c(c1)c1c3n2CCC(O)(c2ccnc(CN4CCC5CC(O)(c6ccc(F)cc6)CCn6c5c(c5cc(Cl)ccc56)C4)c2)CC3CCN(C)C1
• InChI: InChI=1S/C46H49ClFN5O2/c1-29-3-9-41-37(21-29)39-27-50(2)17-12-30-25-46(55,15-20-52(41)43(30)39)33-11-16-49-36(22-33)26-51-18-13-31-24-45(54,32-4-7-35(48)8-5-32)14-19-53-42-10-6-34(47)23-38(42)40(28-51)44(31)53/h3-11,16,21-23,30-31,54-55H,12-15,17-20,24-28H2,1-2H3
• InChIKey: JUIKSOUGPMLKCZ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 69.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.38
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol?

The IUPAC name of 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol (CID 123560345) is 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol.

What is the SMILES notation for 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol?

The canonical SMILES for 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol is Cc1ccc2c(c1)c1c3n2CCC(O)(c2ccnc(CN4CCC5CC(O)(c6ccc(F)cc6)CCn6c5c(c5cc(Cl)ccc56)C4)c2)CC3CCN(C)C1.

What is the InChIKey of 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol?

The InChIKey is JUIKSOUGPMLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClFN5O2/c1-29-3-9-41-37(21-29)39-27-50(2)17-12-30-25-46(55,15-20-52(41)43(30)39)33-11-16-49-36(22-33)26-51-18-13-31-24-45(54,32-4-7-35(48)8-5-32)14-19-53-42-10-6-34(47)23-38(42)40(28-51)44(31)53/h3-11,16,21-23,30-31,54-55H,12-15,17-20,24-28H2,1-2H3.

What are the key properties of 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol?

4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol has a molecular weight of 758.38 g/mol, XLogP of 8.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[14-chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol is sourced from PubChem (CID 123560345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).