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

C34H38F2N4O4S — CID 143843565

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

5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one (PubChem CID 143843565) has the molecular formula C34H38F2N4O4S and a molecular weight of 636.77 g/mol. Its IUPAC name is 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one
• PubChem CID: 143843565
• Molecular Formula: C34H38F2N4O4S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one
• SMILES: Cc1ccc(C(=O)N2CC(F)(F)OC3(CCN(Cc4cccc(CCNCC(O)c5cccc6[nH]c(=O)ccc56)c4)CC3)C2)s1
• InChI: InChI=1S/C34H38F2N4O4S/c1-23-8-10-30(45-23)32(43)40-21-33(44-34(35,36)22-40)13-16-39(17-14-33)20-25-5-2-4-24(18-25)12-15-37-19-29(41)27-6-3-7-28-26(27)9-11-31(42)38-28/h2-11,18,29,37,41H,12-17,19-22H2,1H3,(H,38,42)
• InChIKey: XCMJRBUONWIOHT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one?

The IUPAC name of 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one (CID 143843565) is 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one.

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

The canonical SMILES for 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one is Cc1ccc(C(=O)N2CC(F)(F)OC3(CCN(Cc4cccc(CCNCC(O)c5cccc6[nH]c(=O)ccc56)c4)CC3)C2)s1.

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

The InChIKey is XCMJRBUONWIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N4O4S/c1-23-8-10-30(45-23)32(43)40-21-33(44-34(35,36)22-40)13-16-39(17-14-33)20-25-5-2-4-24(18-25)12-15-37-19-29(41)27-6-3-7-28-26(27)9-11-31(42)38-28/h2-11,18,29,37,41H,12-17,19-22H2,1H3,(H,38,42).

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

5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one has a molecular weight of 636.77 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[[2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-1H-quinolin-2-one is sourced from PubChem (CID 143843565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).