2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H31ClF3N7O3S — CID 170771468

About 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170771468) has the molecular formula C33H31ClF3N7O3S and a molecular weight of 698.17 g/mol. Its IUPAC name is 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170771468
• Molecular Formula: C33H31ClF3N7O3S
• Molecular Weight: 698.17 g/mol
• Exact Mass: 697.18
• IUPAC Name: 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC2CC1=O
• InChI: InChI=1S/C33H31ClF3N7O3S/c1-42-8-9-44-17(11-21(42)45)5-10-46-28-24-27(40-32(41-31(24)44)47-15-33-6-2-7-43(33)14-16(35)12-33)26(37)23(25(28)34)18-3-4-20(36)29-22(18)19(13-38)30(39)48-29/h3-4,16-17H,2,5-12,14-15,39H2,1H3/t16-,17?,33+/m1/s1
• InChIKey: KOBJHTBLWUSCKB-KDLAHTATSA-N
• XLogP: 5.67
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.17
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170771468) is 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC2CC1=O.

What is the InChIKey of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is KOBJHTBLWUSCKB-KDLAHTATSA-N. The full InChI is InChI=1S/C33H31ClF3N7O3S/c1-42-8-9-44-17(11-21(42)45)5-10-46-28-24-27(40-32(41-31(24)44)47-15-33-6-2-7-43(33)14-16(35)12-33)26(37)23(25(28)34)18-3-4-20(36)29-22(18)19(13-38)30(39)48-29/h3-4,16-17H,2,5-12,14-15,39H2,1H3/t16-,17?,33+/m1/s1.

What are the key properties of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 698.17 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170771468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).