tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H39F5IN7O3 — CID 171769647

About tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769647) has the molecular formula C36H39F5IN7O3 and a molecular weight of 839.65 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769647
• Molecular Formula: C36H39F5IN7O3
• Molecular Weight: 839.65 g/mol
• Exact Mass: 839.21
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc2n[nH]c(I)c2c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)F
• InChI: InChI=1S/C36H39F5IN7O3/c1-17-10-23-26(31(42)46-45-23)27(24(17)30(40)41)25-22(38)11-21-29(28(25)39)43-33(51-16-36-8-5-9-48(36)13-18(37)12-36)44-32(21)47-14-19-6-7-20(15-47)49(19)34(50)52-35(2,3)4/h10-11,18-20,30H,5-9,12-16H2,1-4H3,(H,45,46)/t18-,19-,20+,36+/m1/s1
• InChIKey: SAVILRPGRXKVDD-YOOODBNSSA-N
• XLogP: 7.85
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.65
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769647) is tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc2n[nH]c(I)c2c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)F.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SAVILRPGRXKVDD-YOOODBNSSA-N. The full InChI is InChI=1S/C36H39F5IN7O3/c1-17-10-23-26(31(42)46-45-23)27(24(17)30(40)41)25-22(38)11-21-29(28(25)39)43-33(51-16-36-8-5-9-48(36)13-18(37)12-36)44-32(21)47-14-19-6-7-20(15-47)49(19)34(50)52-35(2,3)4/h10-11,18-20,30H,5-9,12-16H2,1-4H3,(H,45,46)/t18-,19-,20+,36+/m1/s1.

What are the key properties of tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 839.65 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[5-(difluoromethyl)-3-iodo-6-methyl-2H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).