(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C19H18FN5O — CID 124801662

IUPAC(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(c3ncc(F)cn3)C[C@H]12
InChIInChI=1S/C19H18FN5O/c20-14-8-21-18(22-9-14)25-10-13-6-7-19(15(13)11-25)17(26)23-16(24-19)12-4-2-1-3-5-12/h1-5,8-9,13,15H,6-7,10-11H2,(H,23,24,26)/t13-,15+,19-/m0/s1
InChIKeySTUNQGPVWUQNAS-OHNRDTAOSA-N
MW351.38 g/mol
LogP1.78
Rot. Bonds2

About (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 124801662) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID124801662
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(c3ncc(F)cn3)C[C@H]12
InChIInChI=1S/C19H18FN5O/c20-14-8-21-18(22-9-14)25-10-13-6-7-19(15(13)11-25)17(26)23-16(24-19)12-4-2-1-3-5-12/h1-5,8-9,13,15H,6-7,10-11H2,(H,23,24,26)/t13-,15+,19-/m0/s1
InChIKeySTUNQGPVWUQNAS-OHNRDTAOSA-N
XLogP1.78
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 124801662) is (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is O=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(c3ncc(F)cn3)C[C@H]12.
What is the InChIKey of (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is STUNQGPVWUQNAS-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-14-8-21-18(22-9-14)25-10-13-6-7-19(15(13)11-25)17(26)23-16(24-19)12-4-2-1-3-5-12/h1-5,8-9,13,15H,6-7,10-11H2,(H,23,24,26)/t13-,15+,19-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 351.38 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 124801662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).