2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C₃₀H₂₇ClF₂N₆O₃S — CID 170772112

About 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170772112) has the molecular formula C₃₀H₂₇ClF₂N₆O₃S and a molecular weight of 625.10 g/mol. Its IUPAC name is 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170772112
• Molecular Formula: C₃₀H₂₇ClF₂N₆O₃S
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.15
• IUPAC Name: 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCOCC3CO4)c12
• InChI: InChI=1S/C30H27ClF2N6O3S/c31-22-20(16-3-4-18(32)26-19(16)17(11-34)27(35)43-26)23(33)24-21-25(22)41-13-15-12-40-10-9-39(15)28(21)37-29(36-24)42-14-30-5-1-7-38(30)8-2-6-30/h3-4,15H,1-2,5-10,12-14,35H2
• InChIKey: LMILUNHYFCIRDX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170772112) is 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCOCC3CO4)c12.

What is the InChIKey of 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LMILUNHYFCIRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N6O3S/c31-22-20(16-3-4-18(32)26-19(16)17(11-34)27(35)43-26)23(33)24-21-25(22)41-13-15-12-40-10-9-39(15)28(21)37-29(36-24)42-14-30-5-1-7-38(30)8-2-6-30/h3-4,15H,1-2,5-10,12-14,35H2.

What are the key properties of 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 625.10 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170772112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170772112 — identifiers, structure, computed properties (public domain)

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