N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide

C14H17N3O5 — CID 22210294

IUPACN-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide
SMILESCOCN1C(=O)C2CCCN2C(=O)c2ccc([NH+]([O-])O)cc21
InChIInChI=1S/C14H17N3O5/c1-22-8-16-12-7-9(17(20)21)4-5-10(12)13(18)15-6-2-3-11(15)14(16)19/h4-5,7,11,17,20H,2-3,6,8H2,1H3
InChIKeyBMTFNXMHNBAAKQ-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.35
Rot. Bonds3

About N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide

N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide (PubChem CID 22210294) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide.

Molecular Properties

Compound NameN-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide
PubChem CID22210294
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC NameN-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide
SMILESCOCN1C(=O)C2CCCN2C(=O)c2ccc([NH+]([O-])O)cc21
InChIInChI=1S/C14H17N3O5/c1-22-8-16-12-7-9(17(20)21)4-5-10(12)13(18)15-6-2-3-11(15)14(16)19/h4-5,7,11,17,20H,2-3,6,8H2,1H3
InChIKeyBMTFNXMHNBAAKQ-UHFFFAOYSA-N
XLogP-0.35
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 22210321
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-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
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
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
N-(2,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 53200618
(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-(4-methoxyphenyl)acetamide
CID 7442476
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
2-[(6aS)-3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95113948
N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 53200619

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide?
The IUPAC name of N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide (CID 22210294) is N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide.
What is the SMILES notation for N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide?
The canonical SMILES for N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide is COCN1C(=O)C2CCCN2C(=O)c2ccc([NH+]([O-])O)cc21.
What is the InChIKey of N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide?
The InChIKey is BMTFNXMHNBAAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-22-8-16-12-7-9(17(20)21)4-5-10(12)13(18)15-6-2-3-11(15)14(16)19/h4-5,7,11,17,20H,2-3,6,8H2,1H3.
What are the key properties of N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide?
N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide has a molecular weight of 307.31 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-(methoxymethyl)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-amine oxide is sourced from PubChem (CID 22210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).