[7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol

C28H32F3N3O4S2 — CID 171574920

About [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol

[7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol (PubChem CID 171574920) has the molecular formula C28H32F3N3O4S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol.

Molecular Properties

• Compound Name: [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol
• PubChem CID: 171574920
• Molecular Formula: C28H32F3N3O4S2
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.18
• IUPAC Name: [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol
• SMILES: CC(C)(C)S(=O)(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO)sc45)c32)CC12CCC2
• InChI: InChI=1S/C28H32F3N3O4S2/c1-26(2,3)40(36,37)34-15-18(14-27(34)6-4-7-27)33-9-10-38-23-12-17(28(29,30)31)11-21(24(23)33)20-5-8-32-22-13-19(16-35)39-25(20)22/h5,8,11-13,18,35H,4,6-7,9-10,14-16H2,1-3H3/t18-/m0/s1
• InChIKey: GNDDDGJEDUIWEZ-SFHVURJKSA-N
• XLogP: 5.80
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol?

The IUPAC name of [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol (CID 171574920) is [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol.

What is the SMILES notation for [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol?

The canonical SMILES for [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol is CC(C)(C)S(=O)(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO)sc45)c32)CC12CCC2.

What is the InChIKey of [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol?

The InChIKey is GNDDDGJEDUIWEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F3N3O4S2/c1-26(2,3)40(36,37)34-15-18(14-27(34)6-4-7-27)33-9-10-38-23-12-17(28(29,30)31)11-21(24(23)33)20-5-8-32-22-13-19(16-35)39-25(20)22/h5,8,11-13,18,35H,4,6-7,9-10,14-16H2,1-3H3/t18-/m0/s1.

What are the key properties of [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol?

[7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol has a molecular weight of 595.71 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[(7S)-5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methanol is sourced from PubChem (CID 171574920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).