tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H35ClFN5O3 — CID 167240927

About tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167240927) has the molecular formula C27H35ClFN5O3 and a molecular weight of 532.06 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167240927
• Molecular Formula: C27H35ClFN5O3
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.24
• IUPAC Name: tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(OCC34CCCN3CCC4)c3cnc(Cl)c(F)c3n1)C2
• InChI: InChI=1S/C27H35ClFN5O3/c1-26(2,3)37-25(35)34-17-6-7-18(34)15-32(14-17)21-12-20(19-13-30-24(28)22(29)23(19)31-21)36-16-27-8-4-10-33(27)11-5-9-27/h12-13,17-18H,4-11,14-16H2,1-3H3
• InChIKey: YFILTFVIKXSJMH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167240927) is tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(OCC34CCCN3CCC4)c3cnc(Cl)c(F)c3n1)C2.

What is the InChIKey of tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YFILTFVIKXSJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O3/c1-26(2,3)37-25(35)34-17-6-7-18(34)15-32(14-17)21-12-20(19-13-30-24(28)22(29)23(19)31-21)36-16-27-8-4-10-33(27)11-5-9-27/h12-13,17-18H,4-11,14-16H2,1-3H3.

What are the key properties of tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 532.06 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-8-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,6-naphthyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167240927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).