(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C18H16BrClN2O — CID 71686270

IUPAC(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@@H](c2cccc(Br)c2)N1c1cccc(Cl)c1
InChIInChI=1S/C18H16BrClN2O/c19-13-5-1-4-12(10-13)17-21-9-3-8-16(21)18(23)22(17)15-7-2-6-14(20)11-15/h1-2,4-7,10-11,16-17H,3,8-9H2/t16-,17+/m0/s1
InChIKeyLHGCQYFCDQPLED-DLBZAZTESA-N
MW391.70 g/mol
LogP4.61
Rot. Bonds2

About (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686270) has the molecular formula C18H16BrClN2O and a molecular weight of 391.70 g/mol. Its IUPAC name is (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686270
Molecular FormulaC18H16BrClN2O
Molecular Weight391.70 g/mol
Exact Mass390.01
IUPAC Name(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@@H](c2cccc(Br)c2)N1c1cccc(Cl)c1
InChIInChI=1S/C18H16BrClN2O/c19-13-5-1-4-12(10-13)17-21-9-3-8-16(21)18(23)22(17)15-7-2-6-14(20)11-15/h1-2,4-7,10-11,16-17H,3,8-9H2/t16-,17+/m0/s1
InChIKeyLHGCQYFCDQPLED-DLBZAZTESA-N
XLogP4.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686270) is (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1[C@@H]2CCCN2[C@@H](c2cccc(Br)c2)N1c1cccc(Cl)c1.
What is the InChIKey of (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is LHGCQYFCDQPLED-DLBZAZTESA-N. The full InChI is InChI=1S/C18H16BrClN2O/c19-13-5-1-4-12(10-13)17-21-9-3-8-16(21)18(23)22(17)15-7-2-6-14(20)11-15/h1-2,4-7,10-11,16-17H,3,8-9H2/t16-,17+/m0/s1.
What are the key properties of (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 391.70 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).