[3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone

C41H40F3N7O4 — CID 178038206

About [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone

[3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 178038206) has the molecular formula C41H40F3N7O4 and a molecular weight of 751.81 g/mol. Its IUPAC name is [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone
• PubChem CID: 178038206
• Molecular Formula: C41H40F3N7O4
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.31
• IUPAC Name: [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)C5(C)COC5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C41H40F3N7O4/c1-4-27-30(43)9-6-22-12-26(52)13-28(31(22)27)32-34(44)36-33(29-18-48(3)47-35(29)32)37(46-39(45-36)55-21-41-10-5-11-50(41)15-23(42)14-41)49-16-24-7-8-25(17-49)51(24)38(53)40(2)19-54-20-40/h1,6,9,12-13,18,23-25,52H,5,7-8,10-11,14-17,19-21H2,2-3H3/t23-,24?,25?,41+/m1/s1
• InChIKey: VVGVGKHMMSQNFO-CCVOLNIKSA-N
• XLogP: 5.47
• TPSA: 109.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	5.47
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 [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone?

The IUPAC name of [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone (CID 178038206) is [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone.

What is the SMILES notation for [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone?

The canonical SMILES for [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)C5(C)COC5)c4c4cn(C)nc34)c12.

What is the InChIKey of [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone?

The InChIKey is VVGVGKHMMSQNFO-CCVOLNIKSA-N. The full InChI is InChI=1S/C41H40F3N7O4/c1-4-27-30(43)9-6-22-12-26(52)13-28(31(22)27)32-34(44)36-33(29-18-48(3)47-35(29)32)37(46-39(45-36)55-21-41-10-5-11-50(41)15-23(42)14-41)49-16-24-7-8-25(17-49)51(24)38(53)40(2)19-54-20-40/h1,6,9,12-13,18,23-25,52H,5,7-8,10-11,14-17,19-21H2,2-3H3/t23-,24?,25?,41+/m1/s1.

What are the key properties of [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone?

[3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 751.81 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 178038206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).