N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide

C21H21ClN2O3 — CID 15678698

IUPACN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)COc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-21(15)16(12-24)19(27-18)11-23-20(25)13-26-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyNNRJUHSSDBKEID-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.77
Rot. Bonds5

About N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide

N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide (PubChem CID 15678698) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide
PubChem CID15678698
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)COc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-21(15)16(12-24)19(27-18)11-23-20(25)13-26-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyNNRJUHSSDBKEID-UHFFFAOYSA-N
XLogP3.77
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide?
The IUPAC name of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide (CID 15678698) is N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide is CN1CCc2c(Cl)ccc3oc(CNC(=O)COc4ccccc4)c(c23)C1.
What is the InChIKey of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide?
The InChIKey is NNRJUHSSDBKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-21(15)16(12-24)19(27-18)11-23-20(25)13-26-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25).
What are the key properties of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide?
N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide has a molecular weight of 384.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 15678698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).