3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol

C16H20N2O3 — CID 45145409

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol
SMILESOC1(c2ccc3c(c2)OCCO3)CN=C2CCCCCN21
InChIInChI=1S/C16H20N2O3/c19-16(11-17-15-4-2-1-3-7-18(15)16)12-5-6-13-14(10-12)21-9-8-20-13/h5-6,10,19H,1-4,7-9,11H2
InChIKeyKMKKFEHVAXVWSC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.89
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol (PubChem CID 45145409) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol
PubChem CID45145409
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol
SMILESOC1(c2ccc3c(c2)OCCO3)CN=C2CCCCCN21
InChIInChI=1S/C16H20N2O3/c19-16(11-17-15-4-2-1-3-7-18(15)16)12-5-6-13-14(10-12)21-9-8-20-13/h5-6,10,19H,1-4,7-9,11H2
InChIKeyKMKKFEHVAXVWSC-UHFFFAOYSA-N
XLogP1.89
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol (CID 45145409) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol is OC1(c2ccc3c(c2)OCCO3)CN=C2CCCCCN21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol?
The InChIKey is KMKKFEHVAXVWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16(11-17-15-4-2-1-3-7-18(15)16)12-5-6-13-14(10-12)21-9-8-20-13/h5-6,10,19H,1-4,7-9,11H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol has a molecular weight of 288.35 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol is sourced from PubChem (CID 45145409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).