4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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

C35H31ClF2N6O2S — CID 176724567

About 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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 176724567) has the molecular formula C35H31ClF2N6O2S and a molecular weight of 673.19 g/mol. Its IUPAC name is 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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: 176724567
• Molecular Formula: C35H31ClF2N6O2S
• Molecular Weight: 673.19 g/mol
• Exact Mass: 672.19
• IUPAC Name: 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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(C35CC(C3)C5)[C@@H](C=C)CO4)c12
• InChI: InChI=1S/C35H31ClF2N6O2S/c1-4-19-15-45-29-24-27(26(38)22(25(29)36)20-6-7-21(37)30-23(20)28(40-3)31(39)47-30)41-33(42-32(24)44(19)35-11-18(12-35)13-35)46-16-34-8-5-9-43(34)14-17(2)10-34/h4,6-7,18-19H,1-2,5,8-16,39H2/t18?,19-,34-,35?/m0/s1
• InChIKey: KVRYIQWGUOJAPI-RCJRILGNSA-N
• XLogP: 8.06
• TPSA: 81.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.19
LogP ≤ 5	8.06
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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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 176724567) is 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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(C35CC(C3)C5)[C@@H](C=C)CO4)c12.

What is the InChIKey of 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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 KVRYIQWGUOJAPI-RCJRILGNSA-N. The full InChI is InChI=1S/C35H31ClF2N6O2S/c1-4-19-15-45-29-24-27(26(38)22(25(29)36)20-6-7-21(37)30-23(20)28(40-3)31(39)47-30)41-33(42-32(24)44(19)35-11-18(12-35)13-35)46-16-34-8-5-9-43(34)14-17(2)10-34/h4,6-7,18-19H,1-2,5,8-16,39H2/t18?,19-,34-,35?/m0/s1.

What are the key properties of 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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 673.19 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12S)-13-(1-bicyclo[1.1.1]pentanyl)-8-chloro-12-ethenyl-6-fluoro-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 176724567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).