8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C32H37FN6O4 — CID 123846633

About 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 123846633) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 123846633
• Molecular Formula: C32H37FN6O4
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.29
• IUPAC Name: 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: C=C(F)C=CC(=CC)c1c(OCC)cc(CN2CCC3(CC2)CN(c2ccc(-c4nn[nH]n4)cc2)C(=O)O3)cc1OCC
• InChI: InChI=1S/C32H37FN6O4/c1-5-24(9-8-22(4)33)29-27(41-6-2)18-23(19-28(29)42-7-3)20-38-16-14-32(15-17-38)21-39(31(40)43-32)26-12-10-25(11-13-26)30-34-36-37-35-30/h5,8-13,18-19H,4,6-7,14-17,20-21H2,1-3H3,(H,34,35,36,37)
• InChIKey: LWSBHRXONQPCBH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 123846633) is 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C(F)C=CC(=CC)c1c(OCC)cc(CN2CCC3(CC2)CN(c2ccc(-c4nn[nH]n4)cc2)C(=O)O3)cc1OCC.

What is the InChIKey of 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is LWSBHRXONQPCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-5-24(9-8-22(4)33)29-27(41-6-2)18-23(19-28(29)42-7-3)20-38-16-14-32(15-17-38)21-39(31(40)43-32)26-12-10-25(11-13-26)30-34-36-37-35-30/h5,8-13,18-19H,4,6-7,14-17,20-21H2,1-3H3,(H,34,35,36,37).

What are the key properties of 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 588.68 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,5-diethoxy-4-(6-fluorohepta-2,4,6-trien-3-yl)phenyl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 123846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).