N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

C22H23N3O4 — CID 73257177

IUPACN-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-13-6-5-7-14(2)20(13)23-19(27)12-25-17-9-4-3-8-16(17)21(28)24-11-15(26)10-18(24)22(25)29/h3-9,15,18,26H,10-12H2,1-2H3,(H,23,27)
InChIKeyUEYDGNPDIAZKFD-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.86
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 73257177) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
PubChem CID73257177
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-13-6-5-7-14(2)20(13)23-19(27)12-25-17-9-4-3-8-16(17)21(28)24-11-15(26)10-18(24)22(25)29/h3-9,15,18,26H,10-12H2,1-2H3,(H,23,27)
InChIKeyUEYDGNPDIAZKFD-UHFFFAOYSA-N
XLogP1.86
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane
CID 143249455
N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetamide
CID 7535563
N-(2,6-dimethylphenyl)-2-(3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)acetamide
CID 82156922
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7442520
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
CID 5205082
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (CID 73257177) is N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is UEYDGNPDIAZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-6-5-7-14(2)20(13)23-19(27)12-25-17-9-4-3-8-16(17)21(28)24-11-15(26)10-18(24)22(25)29/h3-9,15,18,26H,10-12H2,1-2H3,(H,23,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 393.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 73257177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).