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

C21H27N3O4 — CID 71692323

IUPAC2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)CCO1
InChIInChI=1S/C21H27N3O4/c1-21(2)12-14(9-11-28-21)22-18(25)13-24-16-7-4-3-6-15(16)19(26)23-10-5-8-17(23)20(24)27/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,22,25)/t14?,17-/m0/s1
InChIKeyQUCURZMZDIAJTL-JRZJBTRGSA-N
MW385.46 g/mol
LogP1.71
Rot. Bonds3

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

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide (PubChem CID 71692323) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 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-(2,2-dimethyloxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide
PubChem CID71692323
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)CCO1
InChIInChI=1S/C21H27N3O4/c1-21(2)12-14(9-11-28-21)22-18(25)13-24-16-7-4-3-6-15(16)19(26)23-10-5-8-17(23)20(24)27/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,22,25)/t14?,17-/m0/s1
InChIKeyQUCURZMZDIAJTL-JRZJBTRGSA-N
XLogP1.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149783
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353
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-[(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-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
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)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16676117
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
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-(2,2-dimethyloxan-4-yl)acetamide?
The IUPAC name of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide (CID 71692323) is 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)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-(2,2-dimethyloxan-4-yl)acetamide?
The canonical SMILES for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide is CC1(C)CC(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)CCO1.
What is the InChIKey of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide?
The InChIKey is QUCURZMZDIAJTL-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2)12-14(9-11-28-21)22-18(25)13-24-16-7-4-3-6-15(16)19(26)23-10-5-8-17(23)20(24)27/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,22,25)/t14?,17-/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-(2,2-dimethyloxan-4-yl)acetamide?
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide has a molecular weight of 385.46 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2,2-dimethyloxan-4-yl)acetamide is sourced from PubChem (CID 71692323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).