(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione

C13H12ClFN2O3 — CID 99827194

IUPAC(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1N[C@]2(CCOC2)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN2O3/c14-9-5-8(1-2-10(9)15)6-17-11(18)13(16-12(17)19)3-4-20-7-13/h1-2,5H,3-4,6-7H2,(H,16,19)/t13-/m0/s1
InChIKeyIFSIMZNKIOQBQQ-ZDUSSCGKSA-N
MW298.70 g/mol
LogP1.69
Rot. Bonds2

About (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione

(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 99827194) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID99827194
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1N[C@]2(CCOC2)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN2O3/c14-9-5-8(1-2-10(9)15)6-17-11(18)13(16-12(17)19)3-4-20-7-13/h1-2,5H,3-4,6-7H2,(H,16,19)/t13-/m0/s1
InChIKeyIFSIMZNKIOQBQQ-ZDUSSCGKSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[(2,5-dichlorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97076695
(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide
CID 163751604
3-[(2-Fluorophenyl)methyl]-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione
CID 53550936
3-[(3-Fluorophenyl)methyl]-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione
CID 53550985
3-[(2-Chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione
CID 53595654
3-[(4-Fluorophenyl)methyl]-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione
CID 53599230
5-(2-Chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-methylimidazolidine-2,4-dione
CID 60249141
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyloxolane-3-carboxamide
CID 64891745
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyloxolane-3-carboxamide
CID 64891746
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]oxolane-3-carboxamide
CID 64892193
3-[(3-Chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893281
3-[3-(3-Fluorophenyl)propyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 75483778

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 99827194) is (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1N[C@]2(CCOC2)C(=O)N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is IFSIMZNKIOQBQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c14-9-5-8(1-2-10(9)15)6-17-11(18)13(16-12(17)19)3-4-20-7-13/h1-2,5H,3-4,6-7H2,(H,16,19)/t13-/m0/s1.
What are the key properties of (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione?
(5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 298.70 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 99827194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).