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

C23H15N3O4 — CID 3087616

IUPAC6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=c1c2c(oc3ccccc13)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1N=C2
InChIInChI=1S/C23H15N3O4/c27-22-17-8-4-5-9-21(17)30-23-18(22)13-24-19-12-16(26(28)29)10-11-20(19)25(23)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyRQDYTAAKAIEMIP-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.10
Rot. Bonds3

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

6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 3087616) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID3087616
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=c1c2c(oc3ccccc13)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1N=C2
InChIInChI=1S/C23H15N3O4/c27-22-17-8-4-5-9-21(17)30-23-18(22)13-24-19-12-16(26(28)29)10-11-20(19)25(23)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyRQDYTAAKAIEMIP-UHFFFAOYSA-N
XLogP5.10
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.10
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-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (CID 3087616) is 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is O=c1c2c(oc3ccccc13)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1N=C2.
What is the InChIKey of 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is RQDYTAAKAIEMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4/c27-22-17-8-4-5-9-21(17)30-23-18(22)13-24-19-12-16(26(28)29)10-11-20(19)25(23)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 397.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 3087616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).