[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate

C37H41ClF3N7O4S — CID 169181472

About [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate

[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate (PubChem CID 169181472) has the molecular formula C37H41ClF3N7O4S and a molecular weight of 772.29 g/mol. Its IUPAC name is [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate
• PubChem CID: 169181472
• Molecular Formula: C37H41ClF3N7O4S
• Molecular Weight: 772.29 g/mol
• Exact Mass: 771.26
• IUPAC Name: [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCC1CCN(CCN(C)C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)O1
• InChI: InChI=1S/C37H41ClF3N7O4S/c1-19(2)35(49)50-17-21-8-11-47(13-12-46(3)4)34-27-30(44-36(45-34)51-18-37-9-5-10-48(37)16-20(39)14-37)29(41)26(28(38)31(27)52-21)22-6-7-24(40)32-25(22)23(15-42)33(43)53-32/h6-7,19-21H,5,8-14,16-18,43H2,1-4H3/t20-,21?,37+/m1/s1
• InChIKey: JVECEJAFCSEBJR-ZUHYZEJHSA-N
• XLogP: 6.57
• TPSA: 130.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.29
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate?

The IUPAC name of [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate (CID 169181472) is [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate?

The canonical SMILES for [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1CCN(CCN(C)C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)O1.

What is the InChIKey of [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate?

The InChIKey is JVECEJAFCSEBJR-ZUHYZEJHSA-N. The full InChI is InChI=1S/C37H41ClF3N7O4S/c1-19(2)35(49)50-17-21-8-11-47(13-12-46(3)4)34-27-30(44-36(45-34)51-18-37-9-5-10-48(37)16-20(39)14-37)29(41)26(28(38)31(27)52-21)22-6-7-24(40)32-25(22)23(15-42)33(43)53-32/h6-7,19-21H,5,8-14,16-18,43H2,1-4H3/t20-,21?,37+/m1/s1.

What are the key properties of [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate?

[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate has a molecular weight of 772.29 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-14-[2-(dimethylamino)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-11-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 169181472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).