(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C21H23Cl2N2O+ — CID 7095636

IUPAC(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccccc1N1C[C@](O)(c2ccc(Cl)c(Cl)c2)[N+]2=C1CCCCC2
InChIInChI=1S/C21H23Cl2N2O/c1-15-7-4-5-8-19(15)24-14-21(26,16-10-11-17(22)18(23)13-16)25-12-6-2-3-9-20(24)25/h4-5,7-8,10-11,13,26H,2-3,6,9,12,14H2,1H3/q+1/t21-/m0/s1
InChIKeyPDQGYBQQJGKPGQ-NRFANRHFSA-N
MW390.33 g/mol
LogP4.95
Rot. Bonds2

About (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7095636) has the molecular formula C21H23Cl2N2O+ and a molecular weight of 390.33 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7095636
Molecular FormulaC21H23Cl2N2O+
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccccc1N1C[C@](O)(c2ccc(Cl)c(Cl)c2)[N+]2=C1CCCCC2
InChIInChI=1S/C21H23Cl2N2O/c1-15-7-4-5-8-19(15)24-14-21(26,16-10-11-17(22)18(23)13-16)25-12-6-2-3-9-20(24)25/h4-5,7-8,10-11,13,26H,2-3,6,9,12,14H2,1H3/q+1/t21-/m0/s1
InChIKeyPDQGYBQQJGKPGQ-NRFANRHFSA-N
XLogP4.95
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7095636) is (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is Cc1ccccc1N1C[C@](O)(c2ccc(Cl)c(Cl)c2)[N+]2=C1CCCCC2.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is PDQGYBQQJGKPGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23Cl2N2O/c1-15-7-4-5-8-19(15)24-14-21(26,16-10-11-17(22)18(23)13-16)25-12-6-2-3-9-20(24)25/h4-5,7-8,10-11,13,26H,2-3,6,9,12,14H2,1H3/q+1/t21-/m0/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 390.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-1-(2-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7095636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).