2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one

C20H17ClFN3O — CID 59686034

IUPAC2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILES[C-]#[N+]c1ccc(C2N(c3ccc(F)c(Cl)c3)C(=O)C23CCNCC3)cc1
InChIInChI=1S/C20H17ClFN3O/c1-23-14-4-2-13(3-5-14)18-20(8-10-24-11-9-20)19(26)25(18)15-6-7-17(22)16(21)12-15/h2-7,12,18,24H,8-11H2
InChIKeySYLGZWAMJSECKP-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.49
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one

2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 59686034) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID59686034
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILES[C-]#[N+]c1ccc(C2N(c3ccc(F)c(Cl)c3)C(=O)C23CCNCC3)cc1
InChIInChI=1S/C20H17ClFN3O/c1-23-14-4-2-13(3-5-14)18-20(8-10-24-11-9-20)19(26)25(18)15-6-7-17(22)16(21)12-15/h2-7,12,18,24H,8-11H2
InChIKeySYLGZWAMJSECKP-UHFFFAOYSA-N
XLogP4.49
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-(3-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 59688410
1-(4-chlorophenyl)-N-(2,6-dichlorophenyl)-2-(4-fluorophenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 59688484
7-(3-chloro-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599086
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
1-(3-chloro-4-fluorophenyl)-3,3-diethyl-6-methylpiperazine-2,5-dione
CID 64962881
2-(5-chloro-2-fluorophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120894270
1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
CID 82293523
dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate
CID 161382120
2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 23968799
3-(3-chloro-4-fluorophenyl)-4-ethenyl-1,3-oxazolidin-2-one
CID 10586207
(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
CID 161492964
1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24954510

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one (CID 59686034) is 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one is [C-]#[N+]c1ccc(C2N(c3ccc(F)c(Cl)c3)C(=O)C23CCNCC3)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is SYLGZWAMJSECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-23-14-4-2-13(3-5-14)18-20(8-10-24-11-9-20)19(26)25(18)15-6-7-17(22)16(21)12-15/h2-7,12,18,24H,8-11H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 369.83 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 59686034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).