[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

C29H29Cl2FN4O3 — CID 68886430

IUPAC[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C29H29Cl2FN4O3/c30-23-11-10-21(16-24(23)31)18-33-28(38)39-35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38)
InChIKeyFYIQHZZCUHGATQ-UHFFFAOYSA-N
MW571.48 g/mol
LogP5.31
Rot. Bonds7

About [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (PubChem CID 68886430) has the molecular formula C29H29Cl2FN4O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
PubChem CID68886430
Molecular FormulaC29H29Cl2FN4O3
Molecular Weight571.48 g/mol
Exact Mass570.16
IUPAC Name[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C29H29Cl2FN4O3/c30-23-11-10-21(16-24(23)31)18-33-28(38)39-35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38)
InChIKeyFYIQHZZCUHGATQ-UHFFFAOYSA-N
XLogP5.31
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (CID 68886430) is [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F.
What is the InChIKey of [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The InChIKey is FYIQHZZCUHGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN4O3/c30-23-11-10-21(16-24(23)31)18-33-28(38)39-35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38).
What are the key properties of [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate has a molecular weight of 571.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 68886430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).