tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate

C55H79F3N6O5Si2 — CID 176727414

About tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate

tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (PubChem CID 176727414) has the molecular formula C55H79F3N6O5Si2 and a molecular weight of 1017.44 g/mol. Its IUPAC name is tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• PubChem CID: 176727414
• Molecular Formula: C55H79F3N6O5Si2
• Molecular Weight: 1017.44 g/mol
• Exact Mass: 1016.56
• IUPAC Name: tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3ncc4c(N5CCCC(O)CN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C55H79F3N6O5Si2/c1-33(2)70(34(3)4,35(5)6)25-21-43-46(57)20-19-39-26-42(69-71(36(7)8,37(9)10)38(11)12)27-44(47(39)43)49-48(58)50-45(29-59-49)51(63-24-16-18-41(65)31-64(63)53(66)68-54(13,14)15)61-52(60-50)67-32-55-22-17-23-62(55)30-40(56)28-55/h19-20,26-27,29,33-38,40-41,65H,16-18,22-24,28,30-32H2,1-15H3/t40-,41?,55+/m1/s1
• InChIKey: IHQWSVKDFXXERP-UKKMNZFPSA-N
• XLogP: 13.32
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.44
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (CID 176727414) is tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3ncc4c(N5CCCC(O)CN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The InChIKey is IHQWSVKDFXXERP-UKKMNZFPSA-N. The full InChI is InChI=1S/C55H79F3N6O5Si2/c1-33(2)70(34(3)4,35(5)6)25-21-43-46(57)20-19-39-26-42(69-71(36(7)8,37(9)10)38(11)12)27-44(47(39)43)49-48(58)50-45(29-59-49)51(63-24-16-18-41(65)31-64(63)53(66)68-54(13,14)15)61-52(60-50)67-32-55-22-17-23-62(55)30-40(56)28-55/h19-20,26-27,29,33-38,40-41,65H,16-18,22-24,28,30-32H2,1-15H3/t40-,41?,55+/m1/s1.

What are the key properties of tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate has a molecular weight of 1017.44 g/mol, XLogP of 13.32, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is sourced from PubChem (CID 176727414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).