(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol

C99H126FN9O4 — CID 160810390

About (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol

(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol (PubChem CID 160810390) has the molecular formula C99H126FN9O4 and a molecular weight of 1525.15 g/mol. Its IUPAC name is (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol.

Molecular Properties

• Compound Name: (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
• PubChem CID: 160810390
• Molecular Formula: C99H126FN9O4
• Molecular Weight: 1525.15 g/mol
• Exact Mass: 1523.99
• IUPAC Name: (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
• SMILES: Cc1ccc(C(O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1.Cc1ccc([C@@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1.Cc1ccc([C@@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCN4C)cc1.O[C@H](CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
• InChI: InChI=1S/C25H33N3O.2C25H32N2O.C24H29FN2O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2;2*1-18-9-11-19(12-10-18)24(28)8-4-14-26-16-13-23-22(17-26)21-7-2-5-20-6-3-15-27(23)25(20)21;25-19-10-8-17(9-11-19)23(28)7-3-13-26-15-12-22-21(16-26)20-6-1-4-18-5-2-14-27(22)24(18)20/h3,5-6,8-11,21-22,24,29H,4,7,12-17H2,1-2H3;2*2,5,7,9-12,22-24,28H,3-4,6,8,13-17H2,1H3;1,4,6,8-11,21-23,28H,2-3,5,7,12-16H2/t21-,22-,24-;22-,23-,24?;22-,23-,24-;21-,22-,23+/m0000/s1
• InChIKey: SEFYLKDOFCIYDR-YZCFKBGISA-N
• XLogP: 17.07
• TPSA: 110.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.15
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol?

The IUPAC name of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol (CID 160810390) is (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol.

What is the SMILES notation for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol?

The canonical SMILES for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol is Cc1ccc(C(O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1.Cc1ccc([C@@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1.Cc1ccc([C@@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCN4C)cc1.O[C@H](CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1.

What is the InChIKey of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol?

The InChIKey is SEFYLKDOFCIYDR-YZCFKBGISA-N. The full InChI is InChI=1S/C25H33N3O.2C25H32N2O.C24H29FN2O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2;2*1-18-9-11-19(12-10-18)24(28)8-4-14-26-16-13-23-22(17-26)21-7-2-5-20-6-3-15-27(23)25(20)21;25-19-10-8-17(9-11-19)23(28)7-3-13-26-15-12-22-21(16-26)20-6-1-4-18-5-2-14-27(22)24(18)20/h3,5-6,8-11,21-22,24,29H,4,7,12-17H2,1-2H3;2*2,5,7,9-12,22-24,28H,3-4,6,8,13-17H2,1H3;1,4,6,8-11,21-23,28H,2-3,5,7,12-16H2/t21-,22-,24-;22-,23-,24?;22-,23-,24-;21-,22-,23+/m0000/s1.

What are the key properties of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol?

(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol has a molecular weight of 1525.15 g/mol, XLogP of 17.07, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol is sourced from PubChem (CID 160810390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).