7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C37H42FN5O5S — CID 67291849

About 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67291849) has the molecular formula C37H42FN5O5S and a molecular weight of 687.84 g/mol. Its IUPAC name is 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 67291849
• Molecular Formula: C37H42FN5O5S
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.29
• IUPAC Name: 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(CCc1c[nH]c2ccccc12)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
• InChI: InChI=1S/C37H42FN5O5S/c38-27-18-24(9-12-39-21-32(45)29-6-7-31(44)34-35(29)49-36(47)41-34)17-25(19-27)22-42-13-10-37(11-14-42)23-43(15-16-48-37)33(46)8-5-26-20-40-30-4-2-1-3-28(26)30/h1-4,6-7,17-20,32,39-40,44-45H,5,8-16,21-23H2,(H,41,47)
• InChIKey: DVRRREHKEBCYKE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 133.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67291849) is 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(CCc1c[nH]c2ccccc12)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.

What is the InChIKey of 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is DVRRREHKEBCYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O5S/c38-27-18-24(9-12-39-21-32(45)29-6-7-31(44)34-35(29)49-36(47)41-34)17-25(19-27)22-42-13-10-37(11-14-42)23-43(15-16-48-37)33(46)8-5-26-20-40-30-4-2-1-3-28(26)30/h1-4,6-7,17-20,32,39-40,44-45H,5,8-16,21-23H2,(H,41,47).

What are the key properties of 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 687.84 g/mol, XLogP of 4.61, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[3-fluoro-5-[[4-[3-(1H-indol-3-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67291849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).