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

C22H26N3O4+ — CID 7031364

IUPAC(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C22H26N3O4/c1-2-29-20-13-11-18(12-14-20)23-16-22(26,24-15-5-3-4-6-21(23)24)17-7-9-19(10-8-17)25(27)28/h7-14,26H,2-6,15-16H2,1H3/q+1/t22-/m0/s1
InChIKeyLLEYTZYGEMCQIX-QFIPXVFZSA-N
MW396.47 g/mol
LogP3.64
Rot. Bonds5

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

(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031364) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031364
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC Name(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C22H26N3O4/c1-2-29-20-13-11-18(12-14-20)23-16-22(26,24-15-5-3-4-6-21(23)24)17-7-9-19(10-8-17)25(27)28/h7-14,26H,2-6,15-16H2,1H3/q+1/t22-/m0/s1
InChIKeyLLEYTZYGEMCQIX-QFIPXVFZSA-N
XLogP3.64
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 5109870
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553309
3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45135183
(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031159
(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
3-(4-chlorophenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135714
3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4062328
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135438
(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284896
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4068074

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7031364) is (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is CCOc1ccc(N2C[C@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2CCCCC3)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is LLEYTZYGEMCQIX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N3O4/c1-2-29-20-13-11-18(12-14-20)23-16-22(26,24-15-5-3-4-6-21(23)24)17-7-9-19(10-8-17)25(27)28/h7-14,26H,2-6,15-16H2,1H3/q+1/t22-/m0/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 396.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).