2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide

C19H25N3O3 — CID 71692277

IUPAC2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C19H25N3O3/c1-13(2)9-10-20-17(23)12-22-15-7-4-3-6-14(15)18(24)21-11-5-8-16(21)19(22)25/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyVCJSKJVKMOQYIT-INIZCTEOSA-N
MW343.43 g/mol
LogP1.80
Rot. Bonds5

About 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide (PubChem CID 71692277) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
PubChem CID71692277
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C19H25N3O3/c1-13(2)9-10-20-17(23)12-22-15-7-4-3-6-14(15)18(24)21-11-5-8-16(21)19(22)25/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyVCJSKJVKMOQYIT-INIZCTEOSA-N
XLogP1.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide with MolForge

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Related Compounds

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)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
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-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 78149585
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 44777449
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149649
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 71692034

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide (CID 71692277) is 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21.
What is the InChIKey of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is VCJSKJVKMOQYIT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)9-10-20-17(23)12-22-15-7-4-3-6-14(15)18(24)21-11-5-8-16(21)19(22)25/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide?
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 343.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 71692277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).