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

C39H41F2N5O3 — CID 166102760

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

tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 166102760) has the molecular formula C39H41F2N5O3 and a molecular weight of 665.79 g/mol. Its IUPAC name is tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 166102760
• Molecular Formula: C39H41F2N5O3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ccc4c(N5C6CCC5CN(C(=O)OC(C)(C)C)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3)c12
• InChI: InChI=1S/C39H41F2N5O3/c1-5-29-32(41)15-11-24-8-6-9-30(34(24)29)25-10-14-31-33(18-25)42-36(48-23-39-16-7-17-45(39)20-26(40)19-39)43-35(31)46-27-12-13-28(46)22-44(21-27)37(47)49-38(2,3)4/h1,6,8-11,14-15,18,26-28H,7,12-13,16-17,19-23H2,2-4H3/t26-,27?,28?,39+/m1/s1
• InChIKey: LHHVCPFJTWZYNN-NIKSILLRSA-N
• XLogP: 7.11
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 166102760) is tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

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

The canonical SMILES for tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is C#Cc1c(F)ccc2cccc(-c3ccc4c(N5C6CCC5CN(C(=O)OC(C)(C)C)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3)c12.

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

The InChIKey is LHHVCPFJTWZYNN-NIKSILLRSA-N. The full InChI is InChI=1S/C39H41F2N5O3/c1-5-29-32(41)15-11-24-8-6-9-30(34(24)29)25-10-14-31-33(18-25)42-36(48-23-39-16-7-17-45(39)20-26(40)19-39)43-35(31)46-27-12-13-28(46)22-44(21-27)37(47)49-38(2,3)4/h1,6,8-11,14-15,18,26-28H,7,12-13,16-17,19-23H2,2-4H3/t26-,27?,28?,39+/m1/s1.

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

tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 665.79 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 166102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).