[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

C18H20FN3OS — CID 97377240

IUPAC[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20FN3OS/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17/h1-4,11-12,14-15H,5-10H2/t14-,15-/m1/s1
InChIKeyLFYXPLZGRFKCRM-HUUCEWRRSA-N
MW345.44 g/mol
LogP2.88
Rot. Bonds3

About [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97377240) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97377240
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20FN3OS/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17/h1-4,11-12,14-15H,5-10H2/t14-,15-/m1/s1
InChIKeyLFYXPLZGRFKCRM-HUUCEWRRSA-N
XLogP2.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97377240) is [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is LFYXPLZGRFKCRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17/h1-4,11-12,14-15H,5-10H2/t14-,15-/m1/s1.
What are the key properties of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 345.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97377240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).