[1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C30H32ClFN4O6 — CID 161241688

About [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 161241688) has the molecular formula C30H32ClFN4O6 and a molecular weight of 599.06 g/mol. Its IUPAC name is [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

• Compound Name: [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 161241688
• Molecular Formula: C30H32ClFN4O6
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.20
• IUPAC Name: [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• SMILES: O=C(c1cc(F)c2c(c1)CCC2Cc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl)N1CCC2(CC1)COC2
• InChI: InChI=1S/C30H32ClFN4O6/c31-18-10-21-27(35-29(34-21)42-23-12-41-25-22(37)11-40-26(23)25)33-20(18)9-16-2-1-15-7-17(8-19(32)24(15)16)28(38)36-5-3-30(4-6-36)13-39-14-30/h7-8,10,16,22-23,25-26,37H,1-6,9,11-14H2,(H,33,34,35)/t16?,22-,23-,25-,26-/m1/s1
• InChIKey: VACBGIGPSPZILH-HPZMSGNOSA-N
• XLogP: 3.18
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The IUPAC name of [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 161241688) is [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

What is the SMILES notation for [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The canonical SMILES for [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is O=C(c1cc(F)c2c(c1)CCC2Cc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl)N1CCC2(CC1)COC2.

What is the InChIKey of [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is VACBGIGPSPZILH-HPZMSGNOSA-N. The full InChI is InChI=1S/C30H32ClFN4O6/c31-18-10-21-27(35-29(34-21)42-23-12-41-25-22(37)11-40-26(23)25)33-20(18)9-16-2-1-15-7-17(8-19(32)24(15)16)28(38)36-5-3-30(4-6-36)13-39-14-30/h7-8,10,16,22-23,25-26,37H,1-6,9,11-14H2,(H,33,34,35)/t16?,22-,23-,25-,26-/m1/s1.

What are the key properties of [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

[1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 599.06 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 161241688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).