5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one

C13H10N2O2 — CID 138701769

IUPAC5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one
SMILESNC1=Cc2ccccc2Oc2ccc(=O)[nH]c21
InChIInChI=1S/C13H10N2O2/c14-9-7-8-3-1-2-4-10(8)17-11-5-6-12(16)15-13(9)11/h1-7H,14H2,(H,15,16)
InChIKeyOBNHNTPFOJAPDQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.94
Rot. Bonds

About 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one

5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one (PubChem CID 138701769) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one.

Molecular Properties

Compound Name5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one
PubChem CID138701769
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one
SMILESNC1=Cc2ccccc2Oc2ccc(=O)[nH]c21
InChIInChI=1S/C13H10N2O2/c14-9-7-8-3-1-2-4-10(8)17-11-5-6-12(16)15-13(9)11/h1-7H,14H2,(H,15,16)
InChIKeyOBNHNTPFOJAPDQ-UHFFFAOYSA-N
XLogP1.94
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
CID 175794563
azepine-2,7-dione
CID 15094758
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
hydrazine;1H-quinolin-2-one
CID 157180038
1H-indeno[1,2-b]pyridine-2,5-dione
CID 45098873
dibenzo-p-dioxin-2-amine
CID 1070744
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
bis(2-methylidenechromen-3-yl)methanone
CID 58004412
CID 172719311
CID 172719311
neodymium;1H-quinolin-2-one
CID 175424246
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
bicyclo[4.2.0]octa-1,3,5,7-tetraen-7-amine;hydrochloride
CID 18627824

Frequently Asked Questions

What is the IUPAC name of 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one?
The IUPAC name of 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one (CID 138701769) is 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one.
What is the SMILES notation for 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one?
The canonical SMILES for 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one is NC1=Cc2ccccc2Oc2ccc(=O)[nH]c21.
What is the InChIKey of 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one?
The InChIKey is OBNHNTPFOJAPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-9-7-8-3-1-2-4-10(8)17-11-5-6-12(16)15-13(9)11/h1-7H,14H2,(H,15,16).
What are the key properties of 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one?
5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one has a molecular weight of 226.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one is sourced from PubChem (CID 138701769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).