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

C27H27BrF2N2O2 — CID 45135257

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C27H27F2N2O2.BrH/c28-26(29)33-24-16-14-23(15-17-24)30-19-27(32,31-18-6-2-5-9-25(30)31)22-12-10-21(11-13-22)20-7-3-1-4-8-20;/h1,3-4,7-8,10-17,26,32H,2,5-6,9,18-19H2;1H/q+1;/p-1
InChIKeyKGGNCJMZEDVYFK-UHFFFAOYSA-M
MW529.43 g/mol
LogP2.61
Rot. Bonds5

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

1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135257) has the molecular formula C27H27BrF2N2O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45135257
Molecular FormulaC27H27BrF2N2O2
Molecular Weight529.43 g/mol
Exact Mass528.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C27H27F2N2O2.BrH/c28-26(29)33-24-16-14-23(15-17-24)30-19-27(32,31-18-6-2-5-9-25(30)31)22-12-10-21(11-13-22)20-7-3-1-4-8-20;/h1,3-4,7-8,10-17,26,32H,2,5-6,9,18-19H2;1H/q+1;/p-1
InChIKeyKGGNCJMZEDVYFK-UHFFFAOYSA-M
XLogP2.61
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135257) is 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is OC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2.[Br-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is KGGNCJMZEDVYFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F2N2O2.BrH/c28-26(29)33-24-16-14-23(15-17-24)30-19-27(32,31-18-6-2-5-9-25(30)31)22-12-10-21(11-13-22)20-7-3-1-4-8-20;/h1,3-4,7-8,10-17,26,32H,2,5-6,9,18-19H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 529.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).