N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

C30H28ClFN6OS — CID 58346409

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 58346409) has the molecular formula C30H28ClFN6OS and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• PubChem CID: 58346409
• Molecular Formula: C30H28ClFN6OS
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCc3c-5cnn3CCN3CCCC3)cc2Cl)c1
• InChI: InChI=1S/C30H28ClFN6OS/c31-24-15-21(6-9-26(24)39-17-19-4-3-5-20(32)14-19)36-29-27-22-7-8-25-23(28(22)40-30(27)34-18-33-29)16-35-38(25)13-12-37-10-1-2-11-37/h3-6,9,14-16,18H,1-2,7-8,10-13,17H2,(H,33,34,36)
• InChIKey: VIVTZGVDZYSWQA-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	6.86
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]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 58346409) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCc3c-5cnn3CCN3CCCC3)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The InChIKey is VIVTZGVDZYSWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6OS/c31-24-15-21(6-9-26(24)39-17-19-4-3-5-20(32)14-19)36-29-27-22-7-8-25-23(28(22)40-30(27)34-18-33-29)16-35-38(25)13-12-37-10-1-2-11-37/h3-6,9,14-16,18H,1-2,7-8,10-13,17H2,(H,33,34,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 575.11 g/mol, XLogP of 6.86, 8 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]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).