[1,3]diazepino[1,2-b]isoindol-7-one

C12H8N2O — CID 57033630

IUPAC[1,3]diazepino[1,2-b]isoindol-7-one
SMILESO=c1c2ccccc2c2nccccn1-2
InChIInChI=1S/C12H8N2O/c15-12-10-6-2-1-5-9(10)11-13-7-3-4-8-14(11)12/h1-8H
InChIKeyKRHWSXNKOCXJAN-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.82
Rot. Bonds

About [1,3]diazepino[1,2-b]isoindol-7-one

[1,3]diazepino[1,2-b]isoindol-7-one (PubChem CID 57033630) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is [1,3]diazepino[1,2-b]isoindol-7-one.

Molecular Properties

Compound Name[1,3]diazepino[1,2-b]isoindol-7-one
PubChem CID57033630
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name[1,3]diazepino[1,2-b]isoindol-7-one
SMILESO=c1c2ccccc2c2nccccn1-2
InChIInChI=1S/C12H8N2O/c15-12-10-6-2-1-5-9(10)11-13-7-3-4-8-14(11)12/h1-8H
InChIKeyKRHWSXNKOCXJAN-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,3]diazepino[1,2-b]isoindol-7-one?
The IUPAC name of [1,3]diazepino[1,2-b]isoindol-7-one (CID 57033630) is [1,3]diazepino[1,2-b]isoindol-7-one.
What is the SMILES notation for [1,3]diazepino[1,2-b]isoindol-7-one?
The canonical SMILES for [1,3]diazepino[1,2-b]isoindol-7-one is O=c1c2ccccc2c2nccccn1-2.
What is the InChIKey of [1,3]diazepino[1,2-b]isoindol-7-one?
The InChIKey is KRHWSXNKOCXJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c15-12-10-6-2-1-5-9(10)11-13-7-3-4-8-14(11)12/h1-8H.
What are the key properties of [1,3]diazepino[1,2-b]isoindol-7-one?
[1,3]diazepino[1,2-b]isoindol-7-one has a molecular weight of 196.21 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]diazepino[1,2-b]isoindol-7-one is sourced from PubChem (CID 57033630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).