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

C16H17ClN2O — CID 123589435

IUPAC3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESC#Cc1ccc(CN2CCC3(C=C(Cl)NO3)CC2)cc1
InChIInChI=1S/C16H17ClN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6,11,18H,7-10,12H2
InChIKeyNPXAORIXOOOJKV-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.62
Rot. Bonds2

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

3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 123589435) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID123589435
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESC#Cc1ccc(CN2CCC3(C=C(Cl)NO3)CC2)cc1
InChIInChI=1S/C16H17ClN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6,11,18H,7-10,12H2
InChIKeyNPXAORIXOOOJKV-UHFFFAOYSA-N
XLogP2.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91283152
3-Chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90941538
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91259742
3-Bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91278124
3-Chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 117998904
1-[[4-(3-Aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103860
4-Ethynyl-1-[(4-ethynylphenyl)methyl]piperidin-4-ol
CID 126828698

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 123589435) is 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is C#Cc1ccc(CN2CCC3(C=C(Cl)NO3)CC2)cc1.
What is the InChIKey of 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is NPXAORIXOOOJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6,11,18H,7-10,12H2.
What are the key properties of 3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-chloro-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 288.78 g/mol, XLogP of 2.62, 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-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 123589435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).