N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide

C33H37FN4O4 — CID 24938276

About N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide

N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide (PubChem CID 24938276) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide
• PubChem CID: 24938276
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide
• SMILES: CC(C)Oc1cccc(CN2CCC3(CC2C)C(=O)N(CCNC(=O)c2ccccc2)C(=O)N3c2cccc(F)c2)c1
• InChI: InChI=1S/C33H37FN4O4/c1-23(2)42-29-14-7-9-25(19-29)22-36-17-15-33(21-24(36)3)31(40)37(18-16-35-30(39)26-10-5-4-6-11-26)32(41)38(33)28-13-8-12-27(34)20-28/h4-14,19-20,23-24H,15-18,21-22H2,1-3H3,(H,35,39)
• InChIKey: XNRCVODHZOYCOX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide?

The IUPAC name of N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide (CID 24938276) is N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide is CC(C)Oc1cccc(CN2CCC3(CC2C)C(=O)N(CCNC(=O)c2ccccc2)C(=O)N3c2cccc(F)c2)c1.

What is the InChIKey of N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide?

The InChIKey is XNRCVODHZOYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-23(2)42-29-14-7-9-25(19-29)22-36-17-15-33(21-24(36)3)31(40)37(18-16-35-30(39)26-10-5-4-6-11-26)32(41)38(33)28-13-8-12-27(34)20-28/h4-14,19-20,23-24H,15-18,21-22H2,1-3H3,(H,35,39).

What are the key properties of N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide?

N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide has a molecular weight of 572.68 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide is sourced from PubChem (CID 24938276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).