(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C19H18BrClN2O2 — CID 71686253

IUPAC(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C19H18BrClN2O2/c1-25-17-8-7-14(11-15(17)21)23-18(12-4-2-5-13(20)10-12)22-9-3-6-16(22)19(23)24/h2,4-5,7-8,10-11,16,18H,3,6,9H2,1H3/t16-,18+/m0/s1
InChIKeyYOVOWDVHPIBNCW-FUHWJXTLSA-N
MW421.72 g/mol
LogP4.62
Rot. Bonds3

About (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686253) has the molecular formula C19H18BrClN2O2 and a molecular weight of 421.72 g/mol. Its IUPAC name is (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686253
Molecular FormulaC19H18BrClN2O2
Molecular Weight421.72 g/mol
Exact Mass420.02
IUPAC Name(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C19H18BrClN2O2/c1-25-17-8-7-14(11-15(17)21)23-18(12-4-2-5-13(20)10-12)22-9-3-6-16(22)19(23)24/h2,4-5,7-8,10-11,16,18H,3,6,9H2,1H3/t16-,18+/m0/s1
InChIKeyYOVOWDVHPIBNCW-FUHWJXTLSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686253) is (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cccc(Br)c2)cc1Cl.
What is the InChIKey of (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is YOVOWDVHPIBNCW-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H18BrClN2O2/c1-25-17-8-7-14(11-15(17)21)23-18(12-4-2-5-13(20)10-12)22-9-3-6-16(22)19(23)24/h2,4-5,7-8,10-11,16,18H,3,6,9H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 421.72 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).