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

C42H44F4N6O6 — CID 170624274

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

tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624274) has the molecular formula C42H44F4N6O6 and a molecular weight of 804.84 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170624274
• Molecular Formula: C42H44F4N6O6
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.33
• IUPAC Name: tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)NC)cc(-c3c(F)c(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H44F4N6O6/c1-7-27-29(44)12-9-22-15-26(57-39(53)47-5)16-28(30(22)27)31-33(45)35-32(36(55-6)34(31)46)37(49-38(48-35)56-21-42-13-8-14-51(42)18-23(43)17-42)50-19-24-10-11-25(20-50)52(24)40(54)58-41(2,3)4/h1,9,12,15-16,23-25H,8,10-11,13-14,17-21H2,2-6H3,(H,47,53)/t23-,24?,25?,42+/m1/s1
• InChIKey: PYBMACORWARIKQ-VDXGINPKSA-N
• XLogP: 7.12
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170624274) is tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(OC(=O)NC)cc(-c3c(F)c(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is PYBMACORWARIKQ-VDXGINPKSA-N. The full InChI is InChI=1S/C42H44F4N6O6/c1-7-27-29(44)12-9-22-15-26(57-39(53)47-5)16-28(30(22)27)31-33(45)35-32(36(55-6)34(31)46)37(49-38(48-35)56-21-42-13-8-14-51(42)18-23(43)17-42)50-19-24-10-11-25(20-50)52(24)40(54)58-41(2,3)4/h1,9,12,15-16,23-25H,8,10-11,13-14,17-21H2,2-6H3,(H,47,53)/t23-,24?,25?,42+/m1/s1.

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

tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 804.84 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methylcarbamoyloxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).