4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

C33H28ClF3N6O2S — CID 176724801

About 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (PubChem CID 176724801) has the molecular formula C33H28ClF3N6O2S and a molecular weight of 665.14 g/mol. Its IUPAC name is 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• PubChem CID: 176724801
• Molecular Formula: C33H28ClF3N6O2S
• Molecular Weight: 665.14 g/mol
• Exact Mass: 664.16
• IUPAC Name: 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6CC(=C)C7)nc5c3F)N(C3CC3F)[C@H](C=C)CO4)c12
• InChI: InChI=1S/C33H28ClF3N6O2S/c1-4-16-13-44-28-23-26(25(37)21(24(28)34)17-6-7-18(35)29-22(17)27(39-3)30(38)46-29)40-32(41-31(23)43(16)20-10-19(20)36)45-14-33-8-5-9-42(33)12-15(2)11-33/h4,6-7,16,19-20H,1-2,5,8-14,38H2/t16-,19?,20?,33+/m1/s1
• InChIKey: DDORAQYLDRWHLU-FJKAUSTBSA-N
• XLogP: 7.61
• TPSA: 81.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The IUPAC name of 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (CID 176724801) is 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

What is the SMILES notation for 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The canonical SMILES for 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6CC(=C)C7)nc5c3F)N(C3CC3F)[C@H](C=C)CO4)c12.

What is the InChIKey of 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The InChIKey is DDORAQYLDRWHLU-FJKAUSTBSA-N. The full InChI is InChI=1S/C33H28ClF3N6O2S/c1-4-16-13-44-28-23-26(25(37)21(24(28)34)17-6-7-18(35)29-22(17)27(39-3)30(38)46-29)40-32(41-31(23)43(16)20-10-19(20)36)45-14-33-8-5-9-42(33)12-15(2)11-33/h4,6-7,16,19-20H,1-2,5,8-14,38H2/t16-,19?,20?,33+/m1/s1.

What are the key properties of 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine has a molecular weight of 665.14 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12R)-8-chloro-12-ethenyl-6-fluoro-13-(2-fluorocyclopropyl)-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is sourced from PubChem (CID 176724801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).