2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide

C22H25ClN4O4 — CID 4259932

IUPAC2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(CCNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1
InChIInChI=1S/C22H25ClN4O4/c1-30-16-5-6-19(31-2)14(10-16)7-8-24-20(28)13-27-18-11-15(23)12-25-21(18)26-9-3-4-17(26)22(27)29/h5-6,10-12,17H,3-4,7-9,13H2,1-2H3,(H,24,28)
InChIKeyIRDFIDPGFVMYQQ-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.43
Rot. Bonds7

About 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide

2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4259932) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
PubChem CID4259932
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(CCNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1
InChIInChI=1S/C22H25ClN4O4/c1-30-16-5-6-19(31-2)14(10-16)7-8-24-20(28)13-27-18-11-15(23)12-25-21(18)26-9-3-4-17(26)22(27)29/h5-6,10-12,17H,3-4,7-9,13H2,1-2H3,(H,24,28)
InChIKeyIRDFIDPGFVMYQQ-UHFFFAOYSA-N
XLogP2.43
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

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2-[(6R)-11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92668129
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
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N-[2-[2-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]pentanamide
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2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
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methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-(2,5-dimethoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide (CID 4259932) is 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide is COc1ccc(OC)c(CCNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)c1.
What is the InChIKey of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is IRDFIDPGFVMYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-30-16-5-6-19(31-2)14(10-16)7-8-24-20(28)13-27-18-11-15(23)12-25-21(18)26-9-3-4-17(26)22(27)29/h5-6,10-12,17H,3-4,7-9,13H2,1-2H3,(H,24,28).
What are the key properties of 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide?
2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-chloro-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4259932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).