4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

C29H28F2N4O4 — CID 171105946

About 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105946) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105946
• Molecular Formula: C29H28F2N4O4
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(N3CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C29H28F2N4O4/c1-16-24-23(27(37)39-25(16)20-12-19(36)11-17-5-2-6-21(31)22(17)20)26(34-8-4-9-34)33-28(32-24)38-15-29-7-3-10-35(29)14-18(30)13-29/h2,5-6,11-12,18,36H,3-4,7-10,13-15H2,1H3/t18-,29+/m1/s1
• InChIKey: VBGVZRGOQNMWSK-LBEKAKSKSA-N
• XLogP: 4.72
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171105946) is 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(N3CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is VBGVZRGOQNMWSK-LBEKAKSKSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c1-16-24-23(27(37)39-25(16)20-12-19(36)11-17-5-2-6-21(31)22(17)20)26(34-8-4-9-34)33-28(32-24)38-15-29-7-3-10-35(29)14-18(30)13-29/h2,5-6,11-12,18,36H,3-4,7-10,13-15H2,1H3/t18-,29+/m1/s1.

What are the key properties of 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 534.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).