8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione

C25H32F3N3O4 — CID 123224665

IUPAC8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCC(O)(C3Cc4ccc(O)cc4CCCN3CC3CC3)CC2)N1CC(F)(F)F
InChIInChI=1S/C25H32F3N3O4/c26-25(27,28)15-31-22(34)29-21(33)23(31)7-9-24(35,10-8-23)20-13-18-5-6-19(32)12-17(18)2-1-11-30(20)14-16-3-4-16/h5-6,12,16,20,32,35H,1-4,7-11,13-15H2,(H,29,33,34)
InChIKeyLXAAEQCDIGPSQB-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.12
Rot. Bonds4

About 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione

8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 123224665) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID123224665
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCC(O)(C3Cc4ccc(O)cc4CCCN3CC3CC3)CC2)N1CC(F)(F)F
InChIInChI=1S/C25H32F3N3O4/c26-25(27,28)15-31-22(34)29-21(33)23(31)7-9-24(35,10-8-23)20-13-18-5-6-19(32)12-17(18)2-1-11-30(20)14-16-3-4-16/h5-6,12,16,20,32,35H,1-4,7-11,13-15H2,(H,29,33,34)
InChIKeyLXAAEQCDIGPSQB-UHFFFAOYSA-N
XLogP3.12
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione (CID 123224665) is 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCC(O)(C3Cc4ccc(O)cc4CCCN3CC3CC3)CC2)N1CC(F)(F)F.
What is the InChIKey of 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LXAAEQCDIGPSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c26-25(27,28)15-31-22(34)29-21(33)23(31)7-9-24(35,10-8-23)20-13-18-5-6-19(32)12-17(18)2-1-11-30(20)14-16-3-4-16/h5-6,12,16,20,32,35H,1-4,7-11,13-15H2,(H,29,33,34).
What are the key properties of 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione?
8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 495.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(cyclopropylmethyl)-8-hydroxy-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-8-hydroxy-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 123224665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).