3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C14H16Cl2N2O — CID 90941538

IUPAC3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClC1=CC2(CCN(Cc3ccc(Cl)cc3)CC2)ON1
InChIInChI=1S/C14H16Cl2N2O/c15-12-3-1-11(2-4-12)10-18-7-5-14(6-8-18)9-13(16)17-19-14/h1-4,9,17H,5-8,10H2
InChIKeyPPQJXDBOVHVHSJ-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.29
Rot. Bonds2

About 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 90941538) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID90941538
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClC1=CC2(CCN(Cc3ccc(Cl)cc3)CC2)ON1
InChIInChI=1S/C14H16Cl2N2O/c15-12-3-1-11(2-4-12)10-18-7-5-14(6-8-18)9-13(16)17-19-14/h1-4,9,17H,5-8,10H2
InChIKeyPPQJXDBOVHVHSJ-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-[(4-Chlorophenyl)methyl]-3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134789483
4-[[(4-Chlorophenyl)methylamino]methyl]-1-methylpiperidin-4-ol
CID 20137954
1-[(4-Chlorophenyl)methyl]piperidine;hydrochloride
CID 23294340
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethoxy)ethenamine
CID 57235122
3-Bromo-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134873
3-Chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134942
(1-(4-Chlorobenzyl)piperidin-4-yl)methanamine hydrochloride
CID 60136870
Azane;1-[(4-chlorophenyl)methyl]piperidine
CID 68799003
3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
3-Bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90962808
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069
Tert-butyl 3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91139083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 90941538) is 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is ClC1=CC2(CCN(Cc3ccc(Cl)cc3)CC2)ON1.
What is the InChIKey of 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is PPQJXDBOVHVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c15-12-3-1-11(2-4-12)10-18-7-5-14(6-8-18)9-13(16)17-19-14/h1-4,9,17H,5-8,10H2.
What are the key properties of 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 299.20 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 90941538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).