[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone

C22H20FN3O — CID 120655430

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2cc(F)ccc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H20FN3O/c23-17-6-7-18-19(22(27)26-12-15-10-24-11-16(15)13-26)9-20(25-21(18)8-17)14-4-2-1-3-5-14/h1-9,15-16,24H,10-13H2/t15-,16+
InChIKeySRRFVMMWUIKKMK-IYBDPMFKSA-N
MW361.42 g/mol
LogP3.33
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone (PubChem CID 120655430) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone
PubChem CID120655430
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2cc(F)ccc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H20FN3O/c23-17-6-7-18-19(22(27)26-12-15-10-24-11-16(15)13-26)9-20(25-21(18)8-17)14-4-2-1-3-5-14/h1-9,15-16,24H,10-13H2/t15-,16+
InChIKeySRRFVMMWUIKKMK-IYBDPMFKSA-N
XLogP3.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone with MolForge

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Related Compounds

(2S)-4-(7-fluoro-2-phenylquinoline-4-carbonyl)morpholine-2-carboxylic acid
CID 124610758
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295
(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126452583
N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-2-phenylquinoline-4-carboxamide;dihydrochloride
CID 119459509
azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone
CID 46996613
[2-(4-fluorophenyl)quinolin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544927
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-fluoro-2-phenylquinolin-4-yl)methanone
CID 42750128
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)quinolin-4-yl]methanone
CID 119646409
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115411

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone (CID 120655430) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2cc(F)ccc12)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone?
The InChIKey is SRRFVMMWUIKKMK-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H20FN3O/c23-17-6-7-18-19(22(27)26-12-15-10-24-11-16(15)13-26)9-20(25-21(18)8-17)14-4-2-1-3-5-14/h1-9,15-16,24H,10-13H2/t15-,16+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone has a molecular weight of 361.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 120655430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).