3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C16H16ClN3O2 — CID 123616874

IUPAC3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESNC(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)CC1
InChIInChI=1S/C16H16ClN3O2/c17-13-3-1-2-12(10-13)4-5-14-11-16(22-19-14)6-8-20(9-7-16)15(18)21/h1-3,10-11,19H,6-9H2,(H2,18,21)
InChIKeySTHPZRNRUDDPHK-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.02
Rot. Bonds

About 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 123616874) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID123616874
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESNC(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)CC1
InChIInChI=1S/C16H16ClN3O2/c17-13-3-1-2-12(10-13)4-5-14-11-16(22-19-14)6-8-20(9-7-16)15(18)21/h1-3,10-11,19H,6-9H2,(H2,18,21)
InChIKeySTHPZRNRUDDPHK-UHFFFAOYSA-N
XLogP2.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
CID 123485513
7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
CID 123708874
3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 123214594
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90899822
N-(3-chlorophenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90850502
2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene
CID 123284947
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 123616874) is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is NC(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)CC1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is STHPZRNRUDDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-13-3-1-2-12(10-13)4-5-14-11-16(22-19-14)6-8-20(9-7-16)15(18)21/h1-3,10-11,19H,6-9H2,(H2,18,21).
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 123616874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).