[(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate

C56H52ClF2N7O6 — CID 178016909

About [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate

[(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate (PubChem CID 178016909) has the molecular formula C56H52ClF2N7O6 and a molecular weight of 992.52 g/mol. Its IUPAC name is [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate.

Molecular Properties

• Compound Name: [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate
• PubChem CID: 178016909
• Molecular Formula: C56H52ClF2N7O6
• Molecular Weight: 992.52 g/mol
• Exact Mass: 991.36
• IUPAC Name: [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate
• SMILES: O=C(Oc1ccccc1)O[C@@H]1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4c(CCCO)c(Cl)cc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)ncc23)C1
• InChI: InChI=1S/C56H52ClF2N7O6/c57-46-29-47-44(32-61-66(47)56(37-15-5-1-6-16-37,38-17-7-2-8-18-38)39-19-9-3-10-20-39)48(43(46)23-13-27-67)51-49(59)50-45(31-60-51)52(63-53(62-50)70-36-55-24-14-25-65(55)33-40(58)30-55)64-26-28-69-35-42(34-64)72-54(68)71-41-21-11-4-12-22-41/h1-12,15-22,29,31-32,40,42,67H,13-14,23-28,30,33-36H2/t40-,42+,55+/m1/s1
• InChIKey: IISNDJDULQAMRN-GEYSKZJNSA-N
• XLogP: 9.98
• TPSA: 137.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.52
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate?

The IUPAC name of [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate (CID 178016909) is [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate.

What is the SMILES notation for [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate?

The canonical SMILES for [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate is O=C(Oc1ccccc1)O[C@@H]1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4c(CCCO)c(Cl)cc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)ncc23)C1.

What is the InChIKey of [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate?

The InChIKey is IISNDJDULQAMRN-GEYSKZJNSA-N. The full InChI is InChI=1S/C56H52ClF2N7O6/c57-46-29-47-44(32-61-66(47)56(37-15-5-1-6-16-37,38-17-7-2-8-18-38)39-19-9-3-10-20-39)48(43(46)23-13-27-67)51-49(59)50-45(31-60-51)52(63-53(62-50)70-36-55-24-14-25-65(55)33-40(58)30-55)64-26-28-69-35-42(34-64)72-54(68)71-41-21-11-4-12-22-41/h1-12,15-22,29,31-32,40,42,67H,13-14,23-28,30,33-36H2/t40-,42+,55+/m1/s1.

What are the key properties of [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate?

[(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate has a molecular weight of 992.52 g/mol, XLogP of 9.98, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-4-[7-[6-chloro-5-(3-hydroxypropyl)-1-tritylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl] phenyl carbonate is sourced from PubChem (CID 178016909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).