tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C37H44ClF2N5O5 — CID 172546851

About tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 172546851) has the molecular formula C37H44ClF2N5O5 and a molecular weight of 712.24 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 172546851
• Molecular Formula: C37H44ClF2N5O5
• Molecular Weight: 712.24 g/mol
• Exact Mass: 711.30
• IUPAC Name: tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COCOc1cc(Cl)c(C2CC2)c(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)c3cc2F)c1
• InChI: InChI=1S/C37H44ClF2N5O5/c1-36(2,3)50-35(46)45-18-23-10-24(45)17-44(23)33-28-13-30(40)26(27-11-25(49-20-47-4)12-29(38)32(27)21-6-7-21)14-31(28)41-34(42-33)48-19-37-8-5-9-43(37)16-22(39)15-37/h11-14,21-24H,5-10,15-20H2,1-4H3/t22-,23-,24-,37+/m1/s1
• InChIKey: HDOWJRGMIAYIPH-BRPCXZODSA-N
• XLogP: 7.10
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.24
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 172546851) is tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COCOc1cc(Cl)c(C2CC2)c(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)c3cc2F)c1.

What is the InChIKey of tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HDOWJRGMIAYIPH-BRPCXZODSA-N. The full InChI is InChI=1S/C37H44ClF2N5O5/c1-36(2,3)50-35(46)45-18-23-10-24(45)17-44(23)33-28-13-30(40)26(27-11-25(49-20-47-4)12-29(38)32(27)21-6-7-21)14-31(28)41-34(42-33)48-19-37-8-5-9-43(37)16-22(39)15-37/h11-14,21-24H,5-10,15-20H2,1-4H3/t22-,23-,24-,37+/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 712.24 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[7-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 172546851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).