2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal

C23H26ClNO4 — CID 154962724

IUPAC2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal
SMILESCC1COc2cn(C(C=O)CC3CCCCO3)c(=O)cc2-c2cc(Cl)ccc2C1
InChIInChI=1S/C23H26ClNO4/c1-15-8-16-5-6-17(24)9-20(16)21-11-23(27)25(12-22(21)29-14-15)18(13-26)10-19-4-2-3-7-28-19/h5-6,9,11-13,15,18-19H,2-4,7-8,10,14H2,1H3
InChIKeyQEJSREWKUTZPGT-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.44
Rot. Bonds4

About 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal

2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal (PubChem CID 154962724) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal.

Molecular Properties

Compound Name2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal
PubChem CID154962724
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal
SMILESCC1COc2cn(C(C=O)CC3CCCCO3)c(=O)cc2-c2cc(Cl)ccc2C1
InChIInChI=1S/C23H26ClNO4/c1-15-8-16-5-6-17(24)9-20(16)21-11-23(27)25(12-22(21)29-14-15)18(13-26)10-19-4-2-3-7-28-19/h5-6,9,11-13,15,18-19H,2-4,7-8,10,14H2,1H3
InChIKeyQEJSREWKUTZPGT-UHFFFAOYSA-N
XLogP4.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
CID 135316045
2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
CID 154954252
5-chloro-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 81300825
1-(2,5-dichlorophenyl)-2-(oxan-2-yl)ethanol
CID 113391319
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
CID 159517725
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
2-(2,4-dichlorophenyl)-3-(oxan-2-yl)propanoic acid
CID 142974376
1-(5-chloro-2-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
CID 103049082
(1R)-1-(3-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81372258
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
CID 103040443
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62557923

Frequently Asked Questions

What is the IUPAC name of 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal?
The IUPAC name of 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal (CID 154962724) is 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal.
What is the SMILES notation for 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal?
The canonical SMILES for 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal is CC1COc2cn(C(C=O)CC3CCCCO3)c(=O)cc2-c2cc(Cl)ccc2C1.
What is the InChIKey of 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal?
The InChIKey is QEJSREWKUTZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-15-8-16-5-6-17(24)9-20(16)21-11-23(27)25(12-22(21)29-14-15)18(13-26)10-19-4-2-3-7-28-19/h5-6,9,11-13,15,18-19H,2-4,7-8,10,14H2,1H3.
What are the key properties of 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal?
2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal has a molecular weight of 415.92 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-chloro-10-methyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-3-(oxan-2-yl)propanal is sourced from PubChem (CID 154962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).