4,5-dihydro-3H-oxazepin-2-ylindigane

C5H10InNO — CID 173211348

IUPAC4,5-dihydro-3H-oxazepin-2-ylindigane
SMILES[InH2]N1CCCC=CO1
InChIInChI=1S/C5H8NO.In.2H/c1-2-4-6-7-5-3-1;;;/h3,5H,1-2,4H2;;;/q-1;+1;;
InChIKeyQSSVCVROYMEMKF-UHFFFAOYSA-N
MW214.96 g/mol
LogP0.08
Rot. Bonds

About 4,5-dihydro-3H-oxazepin-2-ylindigane

4,5-dihydro-3H-oxazepin-2-ylindigane (PubChem CID 173211348) has the molecular formula C5H10InNO and a molecular weight of 214.96 g/mol. Its IUPAC name is 4,5-dihydro-3H-oxazepin-2-ylindigane.

Molecular Properties

Compound Name4,5-dihydro-3H-oxazepin-2-ylindigane
PubChem CID173211348
Molecular FormulaC5H10InNO
Molecular Weight214.96 g/mol
Exact Mass214.98
IUPAC Name4,5-dihydro-3H-oxazepin-2-ylindigane
SMILES[InH2]N1CCCC=CO1
InChIInChI=1S/C5H8NO.In.2H/c1-2-4-6-7-5-3-1;;;/h3,5H,1-2,4H2;;;/q-1;+1;;
InChIKeyQSSVCVROYMEMKF-UHFFFAOYSA-N
XLogP0.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.96
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-oxazepin-2-ylindigane?
The IUPAC name of 4,5-dihydro-3H-oxazepin-2-ylindigane (CID 173211348) is 4,5-dihydro-3H-oxazepin-2-ylindigane.
What is the SMILES notation for 4,5-dihydro-3H-oxazepin-2-ylindigane?
The canonical SMILES for 4,5-dihydro-3H-oxazepin-2-ylindigane is [InH2]N1CCCC=CO1.
What is the InChIKey of 4,5-dihydro-3H-oxazepin-2-ylindigane?
The InChIKey is QSSVCVROYMEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO.In.2H/c1-2-4-6-7-5-3-1;;;/h3,5H,1-2,4H2;;;/q-1;+1;;.
What are the key properties of 4,5-dihydro-3H-oxazepin-2-ylindigane?
4,5-dihydro-3H-oxazepin-2-ylindigane has a molecular weight of 214.96 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-oxazepin-2-ylindigane is sourced from PubChem (CID 173211348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).