(3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol

C37H35F3N4O4 — CID 178037873

About (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol

(3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol (PubChem CID 178037873) has the molecular formula C37H35F3N4O4 and a molecular weight of 656.71 g/mol. Its IUPAC name is (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol
• PubChem CID: 178037873
• Molecular Formula: C37H35F3N4O4
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.26
• IUPAC Name: (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCC[C@@](C)(O)C5)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C37H35F3N4O4/c1-4-24-27(39)8-7-21-14-23(45)15-25(28(21)24)29-31(40)32-30(26-13-20(2)48-33(26)29)34(43-11-5-9-36(3,46)18-43)42-35(41-32)47-19-37-10-6-12-44(37)17-22(38)16-37/h1,7-8,13-15,22,45-46H,5-6,9-12,16-19H2,2-3H3/t22-,36-,37+/m1/s1
• InChIKey: DBIICVWAULFRLO-VUSXVMKASA-N
• XLogP: 6.78
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol (CID 178037873) is (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCC[C@@](C)(O)C5)c4c4cc(C)oc34)c12.

What is the InChIKey of (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?

The InChIKey is DBIICVWAULFRLO-VUSXVMKASA-N. The full InChI is InChI=1S/C37H35F3N4O4/c1-4-24-27(39)8-7-21-14-23(45)15-25(28(21)24)29-31(40)32-30(26-13-20(2)48-33(26)29)34(43-11-5-9-36(3,46)18-43)42-35(41-32)47-19-37-10-6-12-44(37)17-22(38)16-37/h1,7-8,13-15,22,45-46H,5-6,9-12,16-19H2,2-3H3/t22-,36-,37+/m1/s1.

What are the key properties of (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?

(3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol has a molecular weight of 656.71 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 178037873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).