(10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C92H98ClFN14O8 — CID 165037952

About (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 165037952) has the molecular formula C92H98ClFN14O8 and a molecular weight of 1582.34 g/mol. Its IUPAC name is (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

• Compound Name: (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• PubChem CID: 165037952
• Molecular Formula: C92H98ClFN14O8
• Molecular Weight: 1582.34 g/mol
• Exact Mass: 1580.74
• IUPAC Name: (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• SMILES: N#Cc1ccc(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)cc1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(Cl)cc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4cccc5cccnc45)CC[C@@H]32)N1
• InChI: InChI=1S/C25H26N4O2.C23H24N4O2.C22H24ClN3O2.C22H24FN3O2/c30-23-16-29-21-10-13-28(15-19(21)18-7-2-8-20(27-23)25(18)29)12-4-14-31-22-9-1-5-17-6-3-11-26-24(17)22;24-13-16-5-7-17(8-6-16)29-12-2-10-26-11-9-21-19(14-26)18-3-1-4-20-23(18)27(21)15-22(28)25-20;2*23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19/h1-3,5-9,11,19,21H,4,10,12-16H2,(H,27,30);1,3-8,19,21H,2,9-12,14-15H2,(H,25,28);2*1,3-8,18,20H,2,9-14H2,(H,24,27)/t2*19-,21-;2*18-,20-/m0000/s1
• InChIKey: NRFWIHFDUBCLEJ-WIJXIJRNSA-N
• XLogP: 13.56
• TPSA: 215.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.34
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The IUPAC name of (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 165037952) is (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

What is the SMILES notation for (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The canonical SMILES for (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is N#Cc1ccc(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)cc1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(Cl)cc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4cccc5cccnc45)CC[C@@H]32)N1.

What is the InChIKey of (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The InChIKey is NRFWIHFDUBCLEJ-WIJXIJRNSA-N. The full InChI is InChI=1S/C25H26N4O2.C23H24N4O2.C22H24ClN3O2.C22H24FN3O2/c30-23-16-29-21-10-13-28(15-19(21)18-7-2-8-20(27-23)25(18)29)12-4-14-31-22-9-1-5-17-6-3-11-26-24(17)22;24-13-16-5-7-17(8-6-16)29-12-2-10-26-11-9-21-19(14-26)18-3-1-4-20-23(18)27(21)15-22(28)25-20;2*23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19/h1-3,5-9,11,19,21H,4,10,12-16H2,(H,27,30);1,3-8,19,21H,2,9-12,14-15H2,(H,25,28);2*1,3-8,18,20H,2,9-14H2,(H,24,27)/t2*19-,21-;2*18-,20-/m0000/s1.

What are the key properties of (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

(10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 1582.34 g/mol, XLogP of 13.56, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-12-[3-(4-chlorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile;(10R,15S)-12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 165037952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).