(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

C23H22FN2O2+ — CID 11878352

IUPAC(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCOc1ccc2ccccc2c1[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2CCC[NH+]21
InChIInChI=1S/C23H21FN2O2/c1-28-20-13-8-15-5-2-3-6-18(15)21(20)22-25-14-4-7-19(25)23(27)26(22)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,19,22H,4,7,14H2,1H3/p+1/t19-,22+/m1/s1
InChIKeyCKCYUEFZCAIOJU-KNQAVFIVSA-O
MW377.44 g/mol
LogP3.08
Rot. Bonds3

About (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (PubChem CID 11878352) has the molecular formula C23H22FN2O2+ and a molecular weight of 377.44 g/mol. Its IUPAC name is (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.

Molecular Properties

Compound Name(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
PubChem CID11878352
Molecular FormulaC23H22FN2O2+
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCOc1ccc2ccccc2c1[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2CCC[NH+]21
InChIInChI=1S/C23H21FN2O2/c1-28-20-13-8-15-5-2-3-6-18(15)21(20)22-25-14-4-7-19(25)23(27)26(22)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,19,22H,4,7,14H2,1H3/p+1/t19-,22+/m1/s1
InChIKeyCKCYUEFZCAIOJU-KNQAVFIVSA-O
XLogP3.08
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The IUPAC name of (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (CID 11878352) is (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.
What is the SMILES notation for (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The canonical SMILES for (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is COc1ccc2ccccc2c1[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2CCC[NH+]21.
What is the InChIKey of (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The InChIKey is CKCYUEFZCAIOJU-KNQAVFIVSA-O. The full InChI is InChI=1S/C23H21FN2O2/c1-28-20-13-8-15-5-2-3-6-18(15)21(20)22-25-14-4-7-19(25)23(27)26(22)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,19,22H,4,7,14H2,1H3/p+1/t19-,22+/m1/s1.
What are the key properties of (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one has a molecular weight of 377.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is sourced from PubChem (CID 11878352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).