2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide

C21H19ClN4O2 — CID 76518155

IUPAC2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2ccncc2-c2c(C)noc21
InChIInChI=1S/C21H19ClN4O2/c1-3-24-18(27)10-17-21-19(12(2)26-28-21)16-11-23-9-8-15(16)20(25-17)13-4-6-14(22)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,24,27)
InChIKeyNQZXOTXCRFBZMD-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.12
Rot. Bonds4

About 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide

2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide (PubChem CID 76518155) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
PubChem CID76518155
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2ccncc2-c2c(C)noc21
InChIInChI=1S/C21H19ClN4O2/c1-3-24-18(27)10-17-21-19(12(2)26-28-21)16-11-23-9-8-15(16)20(25-17)13-4-6-14(22)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,24,27)
InChIKeyNQZXOTXCRFBZMD-UHFFFAOYSA-N
XLogP4.12
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 126654284
methyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 67814402
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
CID 176970037
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(2-pyridin-4-ylethynyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 135290643
2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 123164771
1-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one;(4R)-6-(4-chlorophenyl)-1-methyl-N-propan-2-yl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 165052380
1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 158319870
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
CID 90320904
6-(4-chlorophenyl)-N,1-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 123719342
methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one
CID 158263481
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 171345317

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide?
The IUPAC name of 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide (CID 76518155) is 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide?
The canonical SMILES for 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide is CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2ccncc2-c2c(C)noc21.
What is the InChIKey of 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide?
The InChIKey is NQZXOTXCRFBZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-24-18(27)10-17-21-19(12(2)26-28-21)16-11-23-9-8-15(16)20(25-17)13-4-6-14(22)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,24,27).
What are the key properties of 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide?
2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide has a molecular weight of 394.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide is sourced from PubChem (CID 76518155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).