4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

C32H37F2N7O3 — CID 166140019

About 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 166140019) has the molecular formula C32H37F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
• PubChem CID: 166140019
• Molecular Formula: C32H37F2N7O3
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.29
• IUPAC Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
• SMILES: Fc1c(-c2cccc3c2cnn3C2CCCCO2)ncc2c(N3CCCOCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C32H37F2N7O3/c33-21-16-32(9-4-11-40(32)19-21)20-44-31-37-29-24(30(38-31)39-10-5-13-42-15-12-39)17-35-28(27(29)34)22-6-3-7-25-23(22)18-36-41(25)26-8-1-2-14-43-26/h3,6-7,17-18,21,26H,1-2,4-5,8-16,19-20H2/t21-,26?,32+/m1/s1
• InChIKey: VCLXDDIMKWTHLX-SQFQVMGASA-N
• XLogP: 5.06
• TPSA: 90.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (CID 166140019) is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

What is the SMILES notation for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The canonical SMILES for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is Fc1c(-c2cccc3c2cnn3C2CCCCO2)ncc2c(N3CCCOCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The InChIKey is VCLXDDIMKWTHLX-SQFQVMGASA-N. The full InChI is InChI=1S/C32H37F2N7O3/c33-21-16-32(9-4-11-40(32)19-21)20-44-31-37-29-24(30(38-31)39-10-5-13-42-15-12-39)17-35-28(27(29)34)22-6-3-7-25-23(22)18-36-41(25)26-8-1-2-14-43-26/h3,6-7,17-18,21,26H,1-2,4-5,8-16,19-20H2/t21-,26?,32+/m1/s1.

What are the key properties of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 605.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 166140019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).