2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C23H27F2N2O3+ — CID 3367896

IUPAC2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCCOc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H27F2N2O3/c1-2-29-19-13-9-18(10-14-19)27-21-6-4-3-5-15-26(21)16-23(27,28)17-7-11-20(12-8-17)30-22(24)25/h7-14,22,28H,2-6,15-16H2,1H3/q+1
InChIKeyLWUPPCQEAPWKDY-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 3367896) has the molecular formula C23H27F2N2O3+ and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID3367896
Molecular FormulaC23H27F2N2O3+
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCCOc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H27F2N2O3/c1-2-29-19-13-9-18(10-14-19)27-21-6-4-3-5-15-26(21)16-23(27,28)17-7-11-20(12-8-17)30-22(24)25/h7-14,22,28H,2-6,15-16H2,1H3/q+1
InChIKeyLWUPPCQEAPWKDY-UHFFFAOYSA-N
XLogP4.34
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.34
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 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 3367896) is 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is CCOc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is LWUPPCQEAPWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N2O3/c1-2-29-19-13-9-18(10-14-19)27-21-6-4-3-5-15-26(21)16-23(27,28)17-7-11-20(12-8-17)30-22(24)25/h7-14,22,28H,2-6,15-16H2,1H3/q+1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 417.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 3367896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).