2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one

C17H15N3O3 — CID 28646

IUPAC2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
SMILESO=C1CN2CCc3ccccc3C2c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C17H15N3O3/c21-16-10-19-8-7-11-3-1-2-4-13(11)17(19)14-9-12(20(22)23)5-6-15(14)18-16/h1-6,9,17H,7-8,10H2,(H,18,21)
InChIKeyIDEHZZWNGUGGAP-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.49
Rot. Bonds1

About 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one

2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one (PubChem CID 28646) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
PubChem CID28646
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
SMILESO=C1CN2CCc3ccccc3C2c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C17H15N3O3/c21-16-10-19-8-7-11-3-1-2-4-13(11)17(19)14-9-12(20(22)23)5-6-15(14)18-16/h1-6,9,17H,7-8,10H2,(H,18,21)
InChIKeyIDEHZZWNGUGGAP-UHFFFAOYSA-N
XLogP2.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The IUPAC name of 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one (CID 28646) is 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one is O=C1CN2CCc3ccccc3C2c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The InChIKey is IDEHZZWNGUGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-16-10-19-8-7-11-3-1-2-4-13(11)17(19)14-9-12(20(22)23)5-6-15(14)18-16/h1-6,9,17H,7-8,10H2,(H,18,21).
What are the key properties of 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one?
2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one has a molecular weight of 309.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 28646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).