2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C44H57F2N5O5Si — CID 176594071

About 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 176594071) has the molecular formula C44H57F2N5O5Si and a molecular weight of 802.05 g/mol. Its IUPAC name is 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 176594071
• Molecular Formula: C44H57F2N5O5Si
• Molecular Weight: 802.05 g/mol
• Exact Mass: 801.41
• IUPAC Name: 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2ncc3c(N4CCCOCC4)nc(OC[C@@]45CCCN4C[C@H](OC)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C44H57F2N5O5Si/c1-28(2)57(29(3)4,30(5)6)20-13-34-37(45)12-11-31-21-32(56-27-52-7)22-35(38(31)34)40-39(46)41-36(24-47-40)42(50-15-10-18-54-19-17-50)49-43(48-41)55-26-44-14-9-16-51(44)25-33(23-44)53-8/h11-12,21-22,24,28-30,33H,9-10,14-19,23,25-27H2,1-8H3/t33-,44+/m1/s1
• InChIKey: NZWFMJJNXKPEBY-MTCZRDDOSA-N
• XLogP: 8.53
• TPSA: 91.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.05
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 176594071) is 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2ncc3c(N4CCCOCC4)nc(OC[C@@]45CCCN4C[C@H](OC)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is NZWFMJJNXKPEBY-MTCZRDDOSA-N. The full InChI is InChI=1S/C44H57F2N5O5Si/c1-28(2)57(29(3)4,30(5)6)20-13-34-37(45)12-11-31-21-32(56-27-52-7)22-35(38(31)34)40-39(46)41-36(24-47-40)42(50-15-10-18-54-19-17-50)49-43(48-41)55-26-44-14-9-16-51(44)25-33(23-44)53-8/h11-12,21-22,24,28-30,33H,9-10,14-19,23,25-27H2,1-8H3/t33-,44+/m1/s1.

What are the key properties of 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 802.05 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 176594071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).