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

C23H25N3O3 — CID 7442474

IUPAC2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-3-16-9-6-8-15(2)21(16)24-20(27)14-26-18-11-5-4-10-17(18)22(28)25-13-7-12-19(25)23(26)29/h4-6,8-11,19H,3,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyMYGXKELMYKYDNB-LJQANCHMSA-N
MW391.47 g/mol
LogP3.15
Rot. Bonds4

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

2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 7442474) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID7442474
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-3-16-9-6-8-15(2)21(16)24-20(27)14-26-18-11-5-4-10-17(18)22(28)25-13-7-12-19(25)23(26)29/h4-6,8-11,19H,3,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyMYGXKELMYKYDNB-LJQANCHMSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide with MolForge

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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-(3-chloro-2-methylphenyl)acetamide
CID 7442520
2-[(6aS)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 95113876
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
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
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 96557223
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 96558780
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21.
What is the InChIKey of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is MYGXKELMYKYDNB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-16-9-6-8-15(2)21(16)24-20(27)14-26-18-11-5-4-10-17(18)22(28)25-13-7-12-19(25)23(26)29/h4-6,8-11,19H,3,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 391.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 7442474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).