2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate

C34H37ClF3N5O4S — CID 169182299

About 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate

2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate (PubChem CID 169182299) has the molecular formula C34H37ClF3N5O4S and a molecular weight of 704.22 g/mol. Its IUPAC name is 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate
• PubChem CID: 169182299
• Molecular Formula: C34H37ClF3N5O4S
• Molecular Weight: 704.22 g/mol
• Exact Mass: 703.22
• IUPAC Name: 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate
• SMILES: Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)COC(=O)C(C)C)CCO4)c12
• InChI: InChI=1S/C34H37ClF3N5O4S/c1-16(2)32(44)46-14-17(3)43-10-11-45-28-24-27(40-33(41-31(24)43)47-15-34-8-5-9-42(34)13-19(36)12-34)26(38)23(25(28)35)20-6-7-21(37)29-22(20)18(4)30(39)48-29/h6-7,16-17,19H,5,8-15,39H2,1-4H3/t17?,19-,34+/m1/s1
• InChIKey: TVRGIPLYYHZORZ-WFMLATHZSA-N
• XLogP: 7.08
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.22
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate?

The IUPAC name of 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate (CID 169182299) is 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate.

What is the SMILES notation for 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate?

The canonical SMILES for 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate is Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)COC(=O)C(C)C)CCO4)c12.

What is the InChIKey of 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate?

The InChIKey is TVRGIPLYYHZORZ-WFMLATHZSA-N. The full InChI is InChI=1S/C34H37ClF3N5O4S/c1-16(2)32(44)46-14-17(3)43-10-11-45-28-24-27(40-33(41-31(24)43)47-15-34-8-5-9-42(34)13-19(36)12-34)26(38)23(25(28)35)20-6-7-21(37)29-22(20)18(4)30(39)48-29/h6-7,16-17,19H,5,8-15,39H2,1-4H3/t17?,19-,34+/m1/s1.

What are the key properties of 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate?

2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate has a molecular weight of 704.22 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-amino-7-fluoro-3-methyl-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propyl 2-methylpropanoate is sourced from PubChem (CID 169182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).