2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C14H16N3O5- — CID 22210321

IUPAC2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOCN1C(=O)C2CCCN2C(=O)c2cc(N([O-])O)ccc21
InChIInChI=1S/C14H16N3O5/c1-22-8-16-11-5-4-9(17(20)21)7-10(11)13(18)15-6-2-3-12(15)14(16)19/h4-5,7,12,20H,2-3,6,8H2,1H3/q-1
InChIKeyYBAYNFSXLNEBGI-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.94
Rot. Bonds3

About 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 22210321) has the molecular formula C14H16N3O5- and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID22210321
Molecular FormulaC14H16N3O5-
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOCN1C(=O)C2CCCN2C(=O)c2cc(N([O-])O)ccc21
InChIInChI=1S/C14H16N3O5/c1-22-8-16-11-5-4-9(17(20)21)7-10(11)13(18)15-6-2-3-12(15)14(16)19/h4-5,7,12,20H,2-3,6,8H2,1H3/q-1
InChIKeyYBAYNFSXLNEBGI-UHFFFAOYSA-N
XLogP0.94
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide
CID 22210294
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200545
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 50794266
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889
5-(2-oxo-2-thiomorpholin-4-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 78149615
3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200637
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53200573

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 22210321) is 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COCN1C(=O)C2CCCN2C(=O)c2cc(N([O-])O)ccc21.
What is the InChIKey of 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is YBAYNFSXLNEBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O5/c1-22-8-16-11-5-4-9(17(20)21)7-10(11)13(18)15-6-2-3-12(15)14(16)19/h4-5,7,12,20H,2-3,6,8H2,1H3/q-1.
What are the key properties of 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 306.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 22210321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).