[13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol

C62H62F2N4O2 — CID 158236818

About [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol

[13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol (PubChem CID 158236818) has the molecular formula C62H62F2N4O2 and a molecular weight of 933.20 g/mol. Its IUPAC name is [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol.

Molecular Properties

• Compound Name: [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol
• PubChem CID: 158236818
• Molecular Formula: C62H62F2N4O2
• Molecular Weight: 933.20 g/mol
• Exact Mass: 932.48
• IUPAC Name: [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N(Cc3ccccc3)Cc3ccccc3)ccc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N)ccc1-2
• InChI: InChI=1S/C38H37FN2O.C24H25FN2O/c1-26(2)37-35(25-42)36(29-16-18-31(39)19-17-29)34-15-9-14-30-22-32(20-21-33(30)38(34)40-37)41(23-27-10-5-3-6-11-27)24-28-12-7-4-8-13-28;1-14(2)23-21(13-28)22(15-6-8-17(25)9-7-15)20-5-3-4-16-12-18(26)10-11-19(16)24(20)27-23/h3-8,10-13,16-22,26,42H,9,14-15,23-25H2,1-2H3;6-12,14,28H,3-5,13,26H2,1-2H3
• InChIKey: GFBHESWVNNURHO-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.20
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol?

The IUPAC name of [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol (CID 158236818) is [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol.

What is the SMILES notation for [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol?

The canonical SMILES for [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N(Cc3ccccc3)Cc3ccccc3)ccc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N)ccc1-2.

What is the InChIKey of [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol?

The InChIKey is GFBHESWVNNURHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN2O.C24H25FN2O/c1-26(2)37-35(25-42)36(29-16-18-31(39)19-17-29)34-15-9-14-30-22-32(20-21-33(30)38(34)40-37)41(23-27-10-5-3-6-11-27)24-28-12-7-4-8-13-28;1-14(2)23-21(13-28)22(15-6-8-17(25)9-7-15)20-5-3-4-16-12-18(26)10-11-19(16)24(20)27-23/h3-8,10-13,16-22,26,42H,9,14-15,23-25H2,1-2H3;6-12,14,28H,3-5,13,26H2,1-2H3.

What are the key properties of [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol?

[13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol has a molecular weight of 933.20 g/mol, XLogP of 14.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol is sourced from PubChem (CID 158236818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).