6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one

C23H13N3O5 — CID 3087617

IUPAC6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=C(c1ccccc1)N1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C23H13N3O5/c27-21-16-8-4-5-9-20(16)31-23-17(21)13-24-18-12-15(26(29)30)10-11-19(18)25(23)22(28)14-6-2-1-3-7-14/h1-13H
InChIKeyNATGKGYOXJOWIT-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.74
Rot. Bonds2

About 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one

6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 3087617) has the molecular formula C23H13N3O5 and a molecular weight of 411.37 g/mol. Its IUPAC name is 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID3087617
Molecular FormulaC23H13N3O5
Molecular Weight411.37 g/mol
Exact Mass411.09
IUPAC Name6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=C(c1ccccc1)N1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C23H13N3O5/c27-21-16-8-4-5-9-20(16)31-23-17(21)13-24-18-12-15(26(29)30)10-11-19(18)25(23)22(28)14-6-2-1-3-7-14/h1-13H
InChIKeyNATGKGYOXJOWIT-UHFFFAOYSA-N
XLogP4.74
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (CID 3087617) is 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is O=C(c1ccccc1)N1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O.
What is the InChIKey of 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is NATGKGYOXJOWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N3O5/c27-21-16-8-4-5-9-20(16)31-23-17(21)13-24-18-12-15(26(29)30)10-11-19(18)25(23)22(28)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 411.37 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 3087617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).