(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C24H29N2O4+ — CID 7031371

IUPAC(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C24H29N2O4/c1-2-28-20-10-8-19(9-11-20)25-17-24(27,26-13-5-3-4-6-23(25)26)18-7-12-21-22(16-18)30-15-14-29-21/h7-12,16,27H,2-6,13-15,17H2,1H3/q+1/t24-/m1/s1
InChIKeyYHJCGKQMZWJOGY-XMMPIXPASA-N
MW409.51 g/mol
LogP3.51
Rot. Bonds4

About (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031371) has the molecular formula C24H29N2O4+ and a molecular weight of 409.51 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031371
Molecular FormulaC24H29N2O4+
Molecular Weight409.51 g/mol
Exact Mass409.21
IUPAC Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C24H29N2O4/c1-2-28-20-10-8-19(9-11-20)25-17-24(27,26-13-5-3-4-6-23(25)26)18-7-12-21-22(16-18)30-15-14-29-21/h7-12,16,27H,2-6,13-15,17H2,1H3/q+1/t24-/m1/s1
InChIKeyYHJCGKQMZWJOGY-XMMPIXPASA-N
XLogP3.51
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol with MolForge

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Related Compounds

(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031118
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031062
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553169
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
(3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284848
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031398
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4651910
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031399
1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 5109870
(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031364

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7031371) is (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is CCOc1ccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCCC3)cc1.
What is the InChIKey of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is YHJCGKQMZWJOGY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29N2O4/c1-2-28-20-10-8-19(9-11-20)25-17-24(27,26-13-5-3-4-6-23(25)26)18-7-12-21-22(16-18)30-15-14-29-21/h7-12,16,27H,2-6,13-15,17H2,1H3/q+1/t24-/m1/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 409.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7031371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).