3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide

C17H18ClN3O3 — CID 123485513

IUPAC3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
SMILESCON(C)C(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)C1
InChIInChI=1S/C17H18ClN3O3/c1-20(23-2)16(22)21-9-8-17(12-21)11-15(19-24-17)7-6-13-4-3-5-14(18)10-13/h3-5,10-11,19H,8-9,12H2,1-2H3
InChIKeyGQZFZSLIXRTHOZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.17
Rot. Bonds1

About 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide

3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide (PubChem CID 123485513) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
PubChem CID123485513
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
SMILESCON(C)C(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)C1
InChIInChI=1S/C17H18ClN3O3/c1-20(23-2)16(22)21-9-8-17(12-21)11-15(19-24-17)7-6-13-4-3-5-14(18)10-13/h3-5,10-11,19H,8-9,12H2,1-2H3
InChIKeyGQZFZSLIXRTHOZ-UHFFFAOYSA-N
XLogP2.17
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 123616874
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
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
N-(3-chlorophenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90850502
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90899822
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 69317019
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11961000

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide (CID 123485513) is 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide is CON(C)C(=O)N1CCC2(C=C(C#Cc3cccc(Cl)c3)NO2)C1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide?
The InChIKey is GQZFZSLIXRTHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-20(23-2)16(22)21-9-8-17(12-21)11-15(19-24-17)7-6-13-4-3-5-14(18)10-13/h3-5,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide?
3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide is sourced from PubChem (CID 123485513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).