tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C42H50F3N5O7 — CID 171769636

About tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769636) has the molecular formula C42H50F3N5O7 and a molecular weight of 793.88 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769636
• Molecular Formula: C42H50F3N5O7
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.37
• IUPAC Name: tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2c(F)cc3c(N4C[C@H]5CC[C@@](C)(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C(O)CO)cccc2c1
• InChI: InChI=1S/C42H50F3N5O7/c1-40(2,3)57-39(53)50-26-10-12-41(50,4)21-48(19-26)37-30-16-31(44)34(29-15-27(56-23-54-5)14-24-8-6-9-28(33(24)29)32(52)20-51)35(45)36(30)46-38(47-37)55-22-42-11-7-13-49(42)18-25(43)17-42/h6,8-9,14-16,25-26,32,51-52H,7,10-13,17-23H2,1-5H3/t25-,26-,32?,41+,42+/m1/s1
• InChIKey: ZXWGAJVIFPJCIO-UPCCXUJBSA-N
• XLogP: 6.67
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769636) is tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(F)cc3c(N4C[C@H]5CC[C@@](C)(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C(O)CO)cccc2c1.

What is the InChIKey of tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZXWGAJVIFPJCIO-UPCCXUJBSA-N. The full InChI is InChI=1S/C42H50F3N5O7/c1-40(2,3)57-39(53)50-26-10-12-41(50,4)21-48(19-26)37-30-16-31(44)34(29-15-27(56-23-54-5)14-24-8-6-9-28(33(24)29)32(52)20-51)35(45)36(30)46-38(47-37)55-22-42-11-7-13-49(42)18-25(43)17-42/h6,8-9,14-16,25-26,32,51-52H,7,10-13,17-23H2,1-5H3/t25-,26-,32?,41+,42+/m1/s1.

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

tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 793.88 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).