(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C19H17N3O4 — CID 29157917

IUPAC(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c23-18-15-7-1-2-8-16(15)21(19(24)17-9-4-10-20(17)18)12-13-5-3-6-14(11-13)22(25)26/h1-3,5-8,11,17H,4,9-10,12H2/t17-/m0/s1
InChIKeyPAABNFGLMVWODT-KRWDZBQOSA-N
MW351.36 g/mol
LogP2.75
Rot. Bonds3

About (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 29157917) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID29157917
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c23-18-15-7-1-2-8-16(15)21(19(24)17-9-4-10-20(17)18)12-13-5-3-6-14(11-13)22(25)26/h1-3,5-8,11,17H,4,9-10,12H2/t17-/m0/s1
InChIKeyPAABNFGLMVWODT-KRWDZBQOSA-N
XLogP2.75
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061702
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(3-chlorophenyl)methyl]benzamide
CID 93062077
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 93062171
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062147

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 29157917) is (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1[C@@H]2CCCN2C(=O)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is PAABNFGLMVWODT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18-15-7-1-2-8-16(15)21(19(24)17-9-4-10-20(17)18)12-13-5-3-6-14(11-13)22(25)26/h1-3,5-8,11,17H,4,9-10,12H2/t17-/m0/s1.
What are the key properties of (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 351.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 29157917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).