3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide

C34H34ClF2N7O5S — CID 176610748

About 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide

3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide (PubChem CID 176610748) has the molecular formula C34H34ClF2N7O5S and a molecular weight of 726.21 g/mol. Its IUPAC name is 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide
• PubChem CID: 176610748
• Molecular Formula: C34H34ClF2N7O5S
• Molecular Weight: 726.21 g/mol
• Exact Mass: 725.20
• IUPAC Name: 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(O[C@@H](C)[C@@H]6CCCN6C)nc5c3F)OC(C3CCN(C(=O)NC5COC5)C3)CO4)c12
• InChI: InChI=1S/C34H34ClF2N7O5S/c1-15(20-5-4-9-43(20)3)48-33-41-27-24-29(25(35)22(26(27)37)18-6-7-19(36)30-23(18)28(39-2)31(38)50-30)47-14-21(49-32(24)42-33)16-8-10-44(11-16)34(45)40-17-12-46-13-17/h6-7,15-17,20-21H,4-5,8-14,38H2,1,3H3,(H,40,45)/t15-,16?,20-,21?/m0/s1
• InChIKey: NHNFPUSNTANODM-IEGUGLPCSA-N
• XLogP: 6.01
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.21
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide?

The IUPAC name of 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide (CID 176610748) is 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(O[C@@H](C)[C@@H]6CCCN6C)nc5c3F)OC(C3CCN(C(=O)NC5COC5)C3)CO4)c12.

What is the InChIKey of 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide?

The InChIKey is NHNFPUSNTANODM-IEGUGLPCSA-N. The full InChI is InChI=1S/C34H34ClF2N7O5S/c1-15(20-5-4-9-43(20)3)48-33-41-27-24-29(25(35)22(26(27)37)18-6-7-19(36)30-23(18)28(39-2)31(38)50-30)47-14-21(49-32(24)42-33)16-8-10-44(11-16)34(45)40-17-12-46-13-17/h6-7,15-17,20-21H,4-5,8-14,38H2,1,3H3,(H,40,45)/t15-,16?,20-,21?/m0/s1.

What are the key properties of 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide?

3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 726.21 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]-N-(oxetan-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 176610748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).