[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

C32H30FN5O6 — CID 22448790

About [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 22448790) has the molecular formula C32H30FN5O6 and a molecular weight of 599.62 g/mol. Its IUPAC name is [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
• PubChem CID: 22448790
• Molecular Formula: C32H30FN5O6
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.22
• IUPAC Name: [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C32H30FN5O6/c33-23-6-4-21(5-7-23)25-17-26(35-30(40)19-29(39)22-2-1-3-24(16-22)38-13-10-34-20-38)27(36-31(41)42)18-28(25)37-11-8-32(9-12-37)43-14-15-44-32/h1-7,10,13,16-18,20,36H,8-9,11-12,14-15,19H2,(H,35,40)(H,41,42)
• InChIKey: RCDWVIMDANLKQP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?

The IUPAC name of [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 22448790) is [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.

What is the SMILES notation for [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?

The canonical SMILES for [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is O=C(O)Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.

What is the InChIKey of [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?

The InChIKey is RCDWVIMDANLKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O6/c33-23-6-4-21(5-7-23)25-17-26(35-30(40)19-29(39)22-2-1-3-24(16-22)38-13-10-34-20-38)27(36-31(41)42)18-28(25)37-11-8-32(9-12-37)43-14-15-44-32/h1-7,10,13,16-18,20,36H,8-9,11-12,14-15,19H2,(H,35,40)(H,41,42).

What are the key properties of [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?

[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 599.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22448790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).