4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid

C35H35F3N6O5 — CID 175974637

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid (PubChem CID 175974637) has the molecular formula C35H35F3N6O5 and a molecular weight of 676.70 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid
• PubChem CID: 175974637
• Molecular Formula: C35H35F3N6O5
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.26
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid
• SMILES: COc1c(C#N)c(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12.O=CO
• InChI: InChI=1S/C34H33F3N6O3.CH2O2/c1-45-31-24(13-38)27(23-11-22(44)10-18-4-2-5-25(36)26(18)23)29(37)30-28(31)32(42-15-20-6-7-21(16-42)39-20)41-33(40-30)46-17-34-8-3-9-43(34)14-19(35)12-34;2-1-3/h2,4-5,10-11,19-21,39,44H,3,6-9,12,14-17H2,1H3;1H,(H,2,3)/t19-,20?,21?,34+;/m1./s1
• InChIKey: KFTJCUQRVFVYSM-AJFXEZLGSA-N
• XLogP: 4.91
• TPSA: 144.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid (CID 175974637) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid is COc1c(C#N)c(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12.O=CO.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid?

The InChIKey is KFTJCUQRVFVYSM-AJFXEZLGSA-N. The full InChI is InChI=1S/C34H33F3N6O3.CH2O2/c1-45-31-24(13-38)27(23-11-22(44)10-18-4-2-5-25(36)26(18)23)29(37)30-28(31)32(42-15-20-6-7-21(16-42)39-20)41-33(40-30)46-17-34-8-3-9-43(34)14-19(35)12-34;2-1-3/h2,4-5,10-11,19-21,39,44H,3,6-9,12,14-17H2,1H3;1H,(H,2,3)/t19-,20?,21?,34+;/m1./s1.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid has a molecular weight of 676.70 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid is sourced from PubChem (CID 175974637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).