1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

C16H28N3O2+ — CID 177460091

IUPAC1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESON1OC(N2CCC[N+]3=C2CCCCC3)C2CCCCC21
InChIInChI=1S/C16H28N3O2/c20-19-14-8-4-3-7-13(14)16(21-19)18-12-6-11-17-10-5-1-2-9-15(17)18/h13-14,16,20H,1-12H2/q+1
InChIKeyACALTQQXMGGYLL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.20
Rot. Bonds1

About 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (PubChem CID 177460091) has the molecular formula C16H28N3O2+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.

Molecular Properties

Compound Name1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
PubChem CID177460091
Molecular FormulaC16H28N3O2+
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESON1OC(N2CCC[N+]3=C2CCCCC3)C2CCCCC21
InChIInChI=1S/C16H28N3O2/c20-19-14-8-4-3-7-13(14)16(21-19)18-12-6-11-17-10-5-1-2-9-15(17)18/h13-14,16,20H,1-12H2/q+1
InChIKeyACALTQQXMGGYLL-UHFFFAOYSA-N
XLogP2.20
TPSA38.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The IUPAC name of 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (CID 177460091) is 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.
What is the SMILES notation for 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The canonical SMILES for 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is ON1OC(N2CCC[N+]3=C2CCCCC3)C2CCCCC21.
What is the InChIKey of 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The InChIKey is ACALTQQXMGGYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O2/c20-19-14-8-4-3-7-13(14)16(21-19)18-12-6-11-17-10-5-1-2-9-15(17)18/h13-14,16,20H,1-12H2/q+1.
What are the key properties of 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole has a molecular weight of 294.42 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is sourced from PubChem (CID 177460091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).