5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one

C25H19N3O2 — CID 155364677

IUPAC5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Oc3ccccc3)ccc2Nc2ccncc2N1Cc1ccccc1
InChIInChI=1S/C25H19N3O2/c29-25-21-15-20(30-19-9-5-2-6-10-19)11-12-22(21)27-23-13-14-26-16-24(23)28(25)17-18-7-3-1-4-8-18/h1-16,27H,17H2
InChIKeyHQSPFYNGUJIQRR-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.78
Rot. Bonds4

About 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one

5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 155364677) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID155364677
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Oc3ccccc3)ccc2Nc2ccncc2N1Cc1ccccc1
InChIInChI=1S/C25H19N3O2/c29-25-21-15-20(30-19-9-5-2-6-10-19)11-12-22(21)27-23-13-14-26-16-24(23)28(25)17-18-7-3-1-4-8-18/h1-16,27H,17H2
InChIKeyHQSPFYNGUJIQRR-UHFFFAOYSA-N
XLogP5.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one (CID 155364677) is 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one is O=C1c2cc(Oc3ccccc3)ccc2Nc2ccncc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is HQSPFYNGUJIQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c29-25-21-15-20(30-19-9-5-2-6-10-19)11-12-22(21)27-23-13-14-26-16-24(23)28(25)17-18-7-3-1-4-8-18/h1-16,27H,17H2.
What are the key properties of 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one?
5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 393.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-phenoxy-11H-pyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).