furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone

C12H11NO3 — CID 121013827

IUPACfuran-2-yl-(2-methoxy-3H-azepin-3-yl)methanone
SMILESCOC1=NC=CC=CC1C(=O)c1ccco1
InChIInChI=1S/C12H11NO3/c1-15-12-9(5-2-3-7-13-12)11(14)10-6-4-8-16-10/h2-9H,1H3
InChIKeyKLQVEIVITGLJAV-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.21
Rot. Bonds2

About furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone

furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone (PubChem CID 121013827) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone.

Molecular Properties

Compound Namefuran-2-yl-(2-methoxy-3H-azepin-3-yl)methanone
PubChem CID121013827
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namefuran-2-yl-(2-methoxy-3H-azepin-3-yl)methanone
SMILESCOC1=NC=CC=CC1C(=O)c1ccco1
InChIInChI=1S/C12H11NO3/c1-15-12-9(5-2-3-7-13-12)11(14)10-6-4-8-16-10/h2-9H,1H3
InChIKeyKLQVEIVITGLJAV-UHFFFAOYSA-N
XLogP2.21
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone?
The IUPAC name of furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone (CID 121013827) is furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone.
What is the SMILES notation for furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone?
The canonical SMILES for furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone is COC1=NC=CC=CC1C(=O)c1ccco1.
What is the InChIKey of furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone?
The InChIKey is KLQVEIVITGLJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-12-9(5-2-3-7-13-12)11(14)10-6-4-8-16-10/h2-9H,1H3.
What are the key properties of furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone?
furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone has a molecular weight of 217.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone is sourced from PubChem (CID 121013827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).