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

C22H25F2N2O3+ — CID 1237072

IUPAC(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc([C@]2(O)CN(c3ccc(OC(F)F)cc3)C3=[N+]2CCCCC3)cc1
InChIInChI=1S/C22H25F2N2O3/c1-28-18-10-6-16(7-11-18)22(27)15-25(20-5-3-2-4-14-26(20)22)17-8-12-19(13-9-17)29-21(23)24/h6-13,21,27H,2-5,14-15H2,1H3/q+1/t22-/m1/s1
InChIKeyMTUSOZWNIFXTBY-JOCHJYFZSA-N
MW403.45 g/mol
LogP3.95
Rot. Bonds5

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

(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 1237072) has the molecular formula C22H25F2N2O3+ and a molecular weight of 403.45 g/mol. Its IUPAC name is (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID1237072
Molecular FormulaC22H25F2N2O3+
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc([C@]2(O)CN(c3ccc(OC(F)F)cc3)C3=[N+]2CCCCC3)cc1
InChIInChI=1S/C22H25F2N2O3/c1-28-18-10-6-16(7-11-18)22(27)15-25(20-5-3-2-4-14-26(20)22)17-8-12-19(13-9-17)29-21(23)24/h6-13,21,27H,2-5,14-15H2,1H3/q+1/t22-/m1/s1
InChIKeyMTUSOZWNIFXTBY-JOCHJYFZSA-N
XLogP3.95
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol with MolForge

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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
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124
(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-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
(3R)-3-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031129
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
(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-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031182
3-[4-(difluoromethoxy)phenyl]-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18776207
(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031360

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (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) is (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is COc1ccc([C@]2(O)CN(c3ccc(OC(F)F)cc3)C3=[N+]2CCCCC3)cc1.
What is the InChIKey of (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is MTUSOZWNIFXTBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25F2N2O3/c1-28-18-10-6-16(7-11-18)22(27)15-25(20-5-3-2-4-14-26(20)22)17-8-12-19(13-9-17)29-21(23)24/h6-13,21,27H,2-5,14-15H2,1H3/q+1/t22-/m1/s1.
What are the key properties of (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 403.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 1237072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).