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

C22H23F4N2O3+ — CID 45135304

IUPAC1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C22H23F4N2O3/c23-20(24)30-17-9-5-15(6-10-17)22(29)14-27(19-4-2-1-3-13-28(19)22)16-7-11-18(12-8-16)31-21(25)26/h5-12,20-21,29H,1-4,13-14H2/q+1
InChIKeyZHCBDQRFHCRSDK-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.54
Rot. Bonds6

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

1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 45135304) has the molecular formula C22H23F4N2O3+ and a molecular weight of 439.43 g/mol. Its IUPAC name is 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID45135304
Molecular FormulaC22H23F4N2O3+
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C22H23F4N2O3/c23-20(24)30-17-9-5-15(6-10-17)22(29)14-27(19-4-2-1-3-13-28(19)22)16-7-11-18(12-8-16)31-21(25)26/h5-12,20-21,29H,1-4,13-14H2/q+1
InChIKeyZHCBDQRFHCRSDK-UHFFFAOYSA-N
XLogP4.54
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.54
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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Related Compounds

(3R)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237071
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237072
(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45132242
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031202
(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 34882863
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031182
(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553260
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 45135304) is 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is OC1(c2ccc(OC(F)F)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2.
What is the InChIKey of 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is ZHCBDQRFHCRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N2O3/c23-20(24)30-17-9-5-15(6-10-17)22(29)14-27(19-4-2-1-3-13-28(19)22)16-7-11-18(12-8-16)31-21(25)26/h5-12,20-21,29H,1-4,13-14H2/q+1.
What are the key properties of 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 439.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 45135304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).