3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide

C30H27ClF3N7O3S — CID 175983527

About 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide

3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide (PubChem CID 175983527) has the molecular formula C30H27ClF3N7O3S and a molecular weight of 658.11 g/mol. Its IUPAC name is 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide.

Molecular Properties

• Compound Name: 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide
• PubChem CID: 175983527
• Molecular Formula: C30H27ClF3N7O3S
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.15
• IUPAC Name: 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CCC(N)=O)CCO4)c12
• InChI: InChI=1S/C30H27ClF3N7O3S/c31-22-20(15-2-3-17(33)26-19(15)16(11-35)27(37)45-26)23(34)24-21-25(22)43-9-8-40(7-4-18(36)42)28(21)39-29(38-24)44-13-30-5-1-6-41(30)12-14(32)10-30/h2-3,14H,1,4-10,12-13,37H2,(H2,36,42)/t14-,30+/m1/s1
• InChIKey: WLMJAPCDOJRNMK-WYIRRWHOSA-N
• XLogP: 4.93
• TPSA: 143.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide?

The IUPAC name of 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide (CID 175983527) is 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide.

What is the SMILES notation for 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide?

The canonical SMILES for 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CCC(N)=O)CCO4)c12.

What is the InChIKey of 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide?

The InChIKey is WLMJAPCDOJRNMK-WYIRRWHOSA-N. The full InChI is InChI=1S/C30H27ClF3N7O3S/c31-22-20(15-2-3-17(33)26-19(15)16(11-35)27(37)45-26)23(34)24-21-25(22)43-9-8-40(7-4-18(36)42)28(21)39-29(38-24)44-13-30-5-1-6-41(30)12-14(32)10-30/h2-3,14H,1,4-10,12-13,37H2,(H2,36,42)/t14-,30+/m1/s1.

What are the key properties of 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide?

3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide has a molecular weight of 658.11 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(2-amino-3-cyano-7-fluoro-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]propanamide is sourced from PubChem (CID 175983527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).