5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C35H41F2N5O5S — CID 143843597

About 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 143843597) has the molecular formula C35H41F2N5O5S and a molecular weight of 681.81 g/mol. Its IUPAC name is 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 143843597
• Molecular Formula: C35H41F2N5O5S
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.28
• IUPAC Name: 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: CC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCN(Cc4cccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)c4)CC3)C2)cs1
• InChI: InChI=1S/C35H41F2N5O5S/c1-22(2)32-39-27(19-48-32)33(46)42-20-34(47-35(36,37)21-42)11-14-41(15-12-34)18-24-5-3-4-23(16-24)10-13-38-17-29(44)25-6-8-28(43)31-26(25)7-9-30(45)40-31/h3-9,16,19,22,29,38,43-44H,10-15,17-18,20-21H2,1-2H3,(H,40,45)
• InChIKey: GAGVIXWNODCTPO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 131.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 143843597) is 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCN(Cc4cccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)c4)CC3)C2)cs1.

What is the InChIKey of 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is GAGVIXWNODCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O5S/c1-22(2)32-39-27(19-48-32)33(46)42-20-34(47-35(36,37)21-42)11-14-41(15-12-34)18-24-5-3-4-23(16-24)10-13-38-17-29(44)25-6-8-28(43)31-26(25)7-9-30(45)40-31/h3-9,16,19,22,29,38,43-44H,10-15,17-18,20-21H2,1-2H3,(H,40,45).

What are the key properties of 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 681.81 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 143843597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).