tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C52H68F3N5O7Si — CID 175974492

About tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175974492) has the molecular formula C52H68F3N5O7Si and a molecular weight of 960.22 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175974492
• Molecular Formula: C52H68F3N5O7Si
• Molecular Weight: 960.22 g/mol
• Exact Mass: 959.48
• IUPAC Name: tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2c(F)c(OC)c3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C52H68F3N5O7Si/c1-31(2)68(32(3)4,33(5)6)23-16-38-40(53)15-12-34-24-37(66-30-62-10)25-39(41(34)38)42-44(54)46-43(47(63-11)45(42)55)48(59-26-35-13-14-36(27-59)60(35)50(61)67-51(7,8)9)57-49(56-46)65-29-52(17-18-52)28-58-19-21-64-22-20-58/h12,15,24-25,31-33,35-36H,13-14,17-22,26-30H2,1-11H3/t35-,36+
• InChIKey: LIEPNIGZIFAXFT-TYHGNQNSSA-N
• XLogP: 10.51
• TPSA: 107.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.22
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175974492) is tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(F)c(OC)c3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LIEPNIGZIFAXFT-TYHGNQNSSA-N. The full InChI is InChI=1S/C52H68F3N5O7Si/c1-31(2)68(32(3)4,33(5)6)23-16-38-40(53)15-12-34-24-37(66-30-62-10)25-39(41(34)38)42-44(54)46-43(47(63-11)45(42)55)48(59-26-35-13-14-36(27-59)60(35)50(61)67-51(7,8)9)57-49(56-46)65-29-52(17-18-52)28-58-19-21-64-22-20-58/h12,15,24-25,31-33,35-36H,13-14,17-22,26-30H2,1-11H3/t35-,36+.

What are the key properties of tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 960.22 g/mol, XLogP of 10.51, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175974492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).