N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

C35H38ClFN6OS — CID 58346728

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (PubChem CID 58346728) has the molecular formula C35H38ClFN6OS and a molecular weight of 645.25 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
• PubChem CID: 58346728
• Molecular Formula: C35H38ClFN6OS
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
• SMILES: CC(C)CN1CCC(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C35H38ClFN6OS/c1-22(2)18-42-13-10-23(11-14-42)12-15-43-19-28-30(41-43)8-7-27-32-34(38-21-39-35(32)45-33(27)28)40-26-6-9-31(29(36)17-26)44-20-24-4-3-5-25(37)16-24/h3-6,9,16-17,19,21-23H,7-8,10-15,18,20H2,1-2H3,(H,38,39,40)
• InChIKey: PYAKTTPINJHRLK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (CID 58346728) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is CC(C)CN1CCC(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The InChIKey is PYAKTTPINJHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN6OS/c1-22(2)18-42-13-10-23(11-14-42)12-15-43-19-28-30(41-43)8-7-27-32-34(38-21-39-35(32)45-33(27)28)40-26-6-9-31(29(36)17-26)44-20-24-4-3-5-25(37)16-24/h3-6,9,16-17,19,21-23H,7-8,10-15,18,20H2,1-2H3,(H,38,39,40).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine has a molecular weight of 645.25 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).