tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C41H41F4N5O4 — CID 170624324

About tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624324) has the molecular formula C41H41F4N5O4 and a molecular weight of 743.80 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170624324
• Molecular Formula: C41H41F4N5O4
• Molecular Weight: 743.80 g/mol
• Exact Mass: 743.31
• IUPAC Name: tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)c(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H41F4N5O4/c1-7-27-29(43)14-11-23-9-8-10-28(30(23)27)31-33(44)35-32(36(52-6)34(31)45)37(48-19-25-12-13-26(20-48)50(25)39(51)54-40(3,4)5)47-38(46-35)53-21-41-15-22(2)17-49(41)18-24(42)16-41/h1,8-11,14,24-26H,2,12-13,15-21H2,3-6H3/t24-,25?,26?,41+/m0/s1
• InChIKey: HFBXXLZOCWTBSS-YWRZVTFESA-N
• XLogP: 7.57
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170624324) is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cccc(-c3c(F)c(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc4c3F)c12.

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

The InChIKey is HFBXXLZOCWTBSS-YWRZVTFESA-N. The full InChI is InChI=1S/C41H41F4N5O4/c1-7-27-29(43)14-11-23-9-8-10-28(30(23)27)31-33(44)35-32(36(52-6)34(31)45)37(48-19-25-12-13-26(20-48)50(25)39(51)54-40(3,4)5)47-38(46-35)53-21-41-15-22(2)17-49(41)18-24(42)16-41/h1,8-11,14,24-26H,2,12-13,15-21H2,3-6H3/t24-,25?,26?,41+/m0/s1.

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

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 743.80 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).