2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H36ClF2N7O3S — CID 175612781

About 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612781) has the molecular formula C35H36ClF2N7O3S and a molecular weight of 708.24 g/mol. Its IUPAC name is 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612781
• Molecular Formula: C35H36ClF2N7O3S
• Molecular Weight: 708.24 g/mol
• Exact Mass: 707.23
• IUPAC Name: 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCC2C(=O)N(C)CCCCN32)C1
• InChI: InChI=1S/C35H36ClF2N7O3S/c1-18-14-35(9-5-11-44(35)16-18)17-48-34-41-28-25-29(47-13-8-22-33(46)43(2)10-3-4-12-45(22)32(25)42-34)26(36)24(27(28)38)19-6-7-21(37)30-23(19)20(15-39)31(40)49-30/h6-7,18,22H,3-5,8-14,16-17,40H2,1-2H3/t18-,22?,35+/m1/s1
• InChIKey: BZYBTKRJNWLPIX-KIRZNJSMSA-N
• XLogP: 6.36
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612781) is 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCC2C(=O)N(C)CCCCN32)C1.

What is the InChIKey of 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is BZYBTKRJNWLPIX-KIRZNJSMSA-N. The full InChI is InChI=1S/C35H36ClF2N7O3S/c1-18-14-35(9-5-11-44(35)16-18)17-48-34-41-28-25-29(47-13-8-22-33(46)43(2)10-3-4-12-45(22)32(25)42-34)26(36)24(27(28)38)19-6-7-21(37)30-23(19)20(15-39)31(40)49-30/h6-7,18,22H,3-5,8-14,16-17,40H2,1-2H3/t18-,22?,35+/m1/s1.

What are the key properties of 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 708.24 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[14-chloro-16-fluoro-7-methyl-19-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxo-12-oxa-2,7,18,20-tetrazatetracyclo[11.7.1.02,9.017,21]henicosa-1(20),13,15,17(21),18-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).