4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine

C32H31F3IN5O3S — CID 170771660

About 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine

4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine (PubChem CID 170771660) has the molecular formula C32H31F3IN5O3S and a molecular weight of 749.60 g/mol. Its IUPAC name is 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine
• PubChem CID: 170771660
• Molecular Formula: C32H31F3IN5O3S
• Molecular Weight: 749.60 g/mol
• Exact Mass: 749.11
• IUPAC Name: 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine
• SMILES: Nc1cc2c(-c3c(I)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CC3)C3COCCC3O4)ccc(F)c2s1
• InChI: InChI=1S/C32H31F3IN5O3S/c33-15-11-32(7-1-8-40(32)12-15)14-43-31-38-27-24-28(44-21-6-9-42-13-20(21)41(16-2-3-16)30(24)39-31)26(36)23(25(27)35)17-4-5-19(34)29-18(17)10-22(37)45-29/h4-5,10,15-16,20-21H,1-3,6-9,11-14,37H2/t15-,20?,21?,32+/m1/s1
• InChIKey: FXFXORGYAORLFV-IGZHFNTNSA-N
• XLogP: 6.45
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine?

The IUPAC name of 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine (CID 170771660) is 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine.

What is the SMILES notation for 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine?

The canonical SMILES for 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine is Nc1cc2c(-c3c(I)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CC3)C3COCCC3O4)ccc(F)c2s1.

What is the InChIKey of 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine?

The InChIKey is FXFXORGYAORLFV-IGZHFNTNSA-N. The full InChI is InChI=1S/C32H31F3IN5O3S/c33-15-11-32(7-1-8-40(32)12-15)14-43-31-38-27-24-28(44-21-6-9-42-13-20(21)41(16-2-3-16)30(24)39-31)26(36)23(25(27)35)17-4-5-19(34)29-18(17)10-22(37)45-29/h4-5,10,15-16,20-21H,1-3,6-9,11-14,37H2/t15-,20?,21?,32+/m1/s1.

What are the key properties of 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine?

4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine has a molecular weight of 749.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-iodo-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophen-2-amine is sourced from PubChem (CID 170771660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).