(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione

C14H15ClFN3O2 — CID 42584308

IUPAC(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione
SMILESCN(C)[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@@H]2CCC(=O)N21
InChIInChI=1S/C14H15ClFN3O2/c1-17(2)14-18(8-3-4-10(16)9(15)7-8)13(21)11-5-6-12(20)19(11)14/h3-4,7,11,14H,5-6H2,1-2H3/t11-,14-/m0/s1
InChIKeyBTPPIVIFIBWRNQ-FZMZJTMJSA-N
MW311.74 g/mol
LogP1.66
Rot. Bonds2

About (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione

(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione (PubChem CID 42584308) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione.

Molecular Properties

Compound Name(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione
PubChem CID42584308
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione
SMILESCN(C)[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@@H]2CCC(=O)N21
InChIInChI=1S/C14H15ClFN3O2/c1-17(2)14-18(8-3-4-10(16)9(15)7-8)13(21)11-5-6-12(20)19(11)14/h3-4,7,11,14H,5-6H2,1-2H3/t11-,14-/m0/s1
InChIKeyBTPPIVIFIBWRNQ-FZMZJTMJSA-N
XLogP1.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione?
The IUPAC name of (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione (CID 42584308) is (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione.
What is the SMILES notation for (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione?
The canonical SMILES for (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione is CN(C)[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@@H]2CCC(=O)N21.
What is the InChIKey of (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione?
The InChIKey is BTPPIVIFIBWRNQ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-17(2)14-18(8-3-4-10(16)9(15)7-8)13(21)11-5-6-12(20)19(11)14/h3-4,7,11,14H,5-6H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione?
(3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione has a molecular weight of 311.74 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-2-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,5-dione is sourced from PubChem (CID 42584308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).