(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H17N3O6 — CID 46189172

IUPAC(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C20H17N3O6/c1-29-12-8-9-16(23(27)28)14(11-12)19(25)22-15-6-3-2-5-13(15)18(24)21-10-4-7-17(21)20(22)26/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1
InChIKeyVJBSJGNYMZFINC-KRWDZBQOSA-N
MW395.37 g/mol
LogP2.39
Rot. Bonds3

About (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 46189172) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID46189172
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C20H17N3O6/c1-29-12-8-9-16(23(27)28)14(11-12)19(25)22-15-6-3-2-5-13(15)18(24)21-10-4-7-17(21)20(22)26/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1
InChIKeyVJBSJGNYMZFINC-KRWDZBQOSA-N
XLogP2.39
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133333516
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 29157917
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
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
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-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
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

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 46189172) is (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc([N+](=O)[O-])c(C(=O)N2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1.
What is the InChIKey of (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is VJBSJGNYMZFINC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-29-12-8-9-16(23(27)28)14(11-12)19(25)22-15-6-3-2-5-13(15)18(24)21-10-4-7-17(21)20(22)26/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1.
What are the key properties of (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 395.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 46189172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).