tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone

C48H59AuClF2N6O8S-2 — CID 175836696

About tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone

tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone (PubChem CID 175836696) has the molecular formula C48H59AuClF2N6O8S-2 and a molecular weight of 1150.52 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone
• PubChem CID: 175836696
• Molecular Formula: C48H59AuClF2N6O8S-2
• Molecular Weight: 1150.52 g/mol
• Exact Mass: 1149.34
• IUPAC Name: tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone
• SMILES: CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4s[c-]c(C#N)c34)c(F)c2n1.CC(C)(C)O[C-]=O.[Au]
• InChI: InChI=1S/C43H50ClF2N6O6S.C5H9O2.Au/c1-42(2,3)57-33(53)14-18-55-17-8-16-50-15-7-9-28(50)23-56-40-48-37-30(39(49-40)51-21-26-10-11-27(22-51)52(26)41(54)58-43(4,5)6)19-31(44)35(36(37)46)29-12-13-32(45)38-34(29)25(20-47)24-59-38;1-5(2,3)7-4-6;/h12-13,19,26-28H,7-11,14-18,21-23H2,1-6H3;1-3H3;/q2*-1;/t26?,27?,28-;;/m0../s1
• InChIKey: PWHAHIHPVFOQRG-ZNDAKNRDSA-N
• XLogP: 9.55
• TPSA: 156.65 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.52
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone?

The IUPAC name of tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone (CID 175836696) is tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone.

What is the SMILES notation for tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone?

The canonical SMILES for tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone is CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4s[c-]c(C#N)c34)c(F)c2n1.CC(C)(C)O[C-]=O.[Au].

What is the InChIKey of tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone?

The InChIKey is PWHAHIHPVFOQRG-ZNDAKNRDSA-N. The full InChI is InChI=1S/C43H50ClF2N6O6S.C5H9O2.Au/c1-42(2,3)57-33(53)14-18-55-17-8-16-50-15-7-9-28(50)23-56-40-48-37-30(39(49-40)51-21-26-10-11-27(22-51)52(26)41(54)58-43(4,5)6)19-31(44)35(36(37)46)29-12-13-32(45)38-34(29)25(20-47)24-59-38;1-5(2,3)7-4-6;/h12-13,19,26-28H,7-11,14-18,21-23H2,1-6H3;1-3H3;/q2*-1;/t26?,27?,28-;;/m0../s1.

What are the key properties of tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone?

tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone has a molecular weight of 1150.52 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;gold;(2-methylpropan-2-yl)oxymethanone is sourced from PubChem (CID 175836696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).