tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H32FN5O4 — CID 167503002

About tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167503002) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167503002
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1cc(-c2cc(F)c3c(c2)COc2nc(NC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)ccc2-3)cnn1
• InChI: InChI=1S/C29H32FN5O4/c1-29(2,3)39-28(36)35-20-5-6-21(35)13-19(12-20)32-24-8-7-22-26-18(15-38-27(22)33-24)9-16(10-23(26)30)17-11-25(37-4)34-31-14-17/h7-11,14,19-21H,5-6,12-13,15H2,1-4H3,(H,32,33)/t19?,20-,21+
• InChIKey: UEHAZIIZNOFIBP-SEJPIABJSA-N
• XLogP: 5.59
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167503002) is tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(-c2cc(F)c3c(c2)COc2nc(NC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)ccc2-3)cnn1.

What is the InChIKey of tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UEHAZIIZNOFIBP-SEJPIABJSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-29(2,3)39-28(36)35-20-5-6-21(35)13-19(12-20)32-24-8-7-22-26-18(15-38-27(22)33-24)9-16(10-23(26)30)17-11-25(37-4)34-31-14-17/h7-11,14,19-21H,5-6,12-13,15H2,1-4H3,(H,32,33)/t19?,20-,21+.

What are the key properties of tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[10-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167503002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).