(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C22H22FN3O — CID 97406814

IUPAC(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)C[C@@H]12
InChIInChI=1S/C22H22FN3O/c23-19-9-5-4-8-17(19)13-26-12-16-10-11-22(18(16)14-26)21(27)24-20(25-22)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2,(H,24,25,27)/t16-,18+,22-/m1/s1
InChIKeyPDNAYRMQRPIXJY-TVTNDZMWSA-N
MW363.44 g/mol
LogP2.98
Rot. Bonds3

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

(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97406814) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97406814
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)C[C@@H]12
InChIInChI=1S/C22H22FN3O/c23-19-9-5-4-8-17(19)13-26-12-16-10-11-22(18(16)14-26)21(27)24-20(25-22)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2,(H,24,25,27)/t16-,18+,22-/m1/s1
InChIKeyPDNAYRMQRPIXJY-TVTNDZMWSA-N
XLogP2.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384384
(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384385
(3aR,4R,6aS)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384386
(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384389
(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384391
(3aR,4R,6aS)-N-[(3-fluorophenyl)methyl]-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521379
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521400
(3aR,4R,6aS)-2-benzyl-3'-(cyclopropylmethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521450
(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2'-methyl-2-[(4-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521451
(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2'-methyl-2-[(2-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521465
(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-[(2-fluorophenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521466
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-3'-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521502

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 97406814) is (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)C[C@@H]12.
What is the InChIKey of (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is PDNAYRMQRPIXJY-TVTNDZMWSA-N. The full InChI is InChI=1S/C22H22FN3O/c23-19-9-5-4-8-17(19)13-26-12-16-10-11-22(18(16)14-26)21(27)24-20(25-22)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2,(H,24,25,27)/t16-,18+,22-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 363.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97406814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).