1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C40H39ClF3N8O5S+ — CID 176919425

About 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 176919425) has the molecular formula C40H39ClF3N8O5S+ and a molecular weight of 836.32 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 176919425
• Molecular Formula: C40H39ClF3N8O5S+
• Molecular Weight: 836.32 g/mol
• Exact Mass: 835.24
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCC=[N+]4C[C@H](F)C5)nc4c(F)c(-c5ncc(F)c6sc(N)c(C#N)c56)c(Cl)c1c24)N3C(=O)OC(C)OC(=O)C(C)C
• InChI: InChI=1S/C40H39ClF3N8O5S/c1-17(2)37(53)56-19(4)57-39(54)52-21-6-7-24(52)25-10-18(3)26-28-33(31(44)29(30(26)41)32-27-22(12-45)35(46)58-34(27)23(43)13-47-32)48-38(49-36(28)51(25)15-21)55-16-40-8-5-9-50(40)14-20(42)11-40/h9,13,17,19-21,24-25H,3,5-8,10-11,14-16,46H2,1-2,4H3/q+1/t19?,20-,21-,24+,25-,40+/m1/s1
• InChIKey: JCOAIJKPNYEOEF-OOVGWBKZSA-N
• XLogP: 7.15
• TPSA: 159.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.32
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 176919425) is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCC=[N+]4C[C@H](F)C5)nc4c(F)c(-c5ncc(F)c6sc(N)c(C#N)c56)c(Cl)c1c24)N3C(=O)OC(C)OC(=O)C(C)C.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is JCOAIJKPNYEOEF-OOVGWBKZSA-N. The full InChI is InChI=1S/C40H39ClF3N8O5S/c1-17(2)37(53)56-19(4)57-39(54)52-21-6-7-24(52)25-10-18(3)26-28-33(31(44)29(30(26)41)32-27-22(12-45)35(46)58-34(27)23(43)13-47-32)48-38(49-36(28)51(25)15-21)55-16-40-8-5-9-50(40)14-20(42)11-40/h9,13,17,19-21,24-25H,3,5-8,10-11,14-16,46H2,1-2,4H3/q+1/t19?,20-,21-,24+,25-,40+/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 836.32 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(2-amino-3-cyano-7-fluorothieno[3,2-c]pyridin-4-yl)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 176919425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).