(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C21H15Cl2N3O3 — CID 167448199

IUPAC(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCc1ncc2n1CC(OC(=O)c1ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c1)C2
InChIInChI=1S/C21H15Cl2N3O3/c1-11-24-9-16-8-17(10-26(11)16)28-21(27)12-2-3-18-19(6-12)29-20(25-18)13-4-14(22)7-15(23)5-13/h2-7,9,17H,8,10H2,1H3
InChIKeyWISBMKDMNWIOBR-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.09
Rot. Bonds3

About (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 167448199) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID167448199
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCc1ncc2n1CC(OC(=O)c1ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c1)C2
InChIInChI=1S/C21H15Cl2N3O3/c1-11-24-9-16-8-17(10-26(11)16)28-21(27)12-2-3-18-19(6-12)29-20(25-18)13-4-14(22)7-15(23)5-13/h2-7,9,17H,8,10H2,1H3
InChIKeyWISBMKDMNWIOBR-UHFFFAOYSA-N
XLogP5.09
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 167448199) is (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is Cc1ncc2n1CC(OC(=O)c1ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c1)C2.
What is the InChIKey of (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is WISBMKDMNWIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-11-24-9-16-8-17(10-26(11)16)28-21(27)12-2-3-18-19(6-12)29-20(25-18)13-4-14(22)7-15(23)5-13/h2-7,9,17H,8,10H2,1H3.
What are the key properties of (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 428.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 167448199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).