(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C19H17Cl2N3O3 — CID 173091649

IUPAC(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(-n4cnc(Cl)c4Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,12-13H,7-8H2,1-2H3/t12-,13+,18?,19?
InChIKeyIDLGBHAULDAXLH-NFAYLAGKSA-N
MW406.27 g/mol
LogP3.63
Rot. Bonds2

About (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 173091649) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID173091649
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(-n4cnc(Cl)c4Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,12-13H,7-8H2,1-2H3/t12-,13+,18?,19?
InChIKeyIDLGBHAULDAXLH-NFAYLAGKSA-N
XLogP3.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 173091649) is (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(-n4cnc(Cl)c4Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is IDLGBHAULDAXLH-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,12-13H,7-8H2,1-2H3/t12-,13+,18?,19?.
What are the key properties of (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 406.27 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 173091649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).