[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone

C23H27FN2O — CID 155999879

IUPAC[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1
InChIInChI=1S/C23H27FN2O/c1-16-7-9-17(10-8-16)22(27)25-12-11-21-18(15-25)14-23(2,3)26(21)20-6-4-5-19(24)13-20/h4-10,13,18,21H,11-12,14-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyCDOQJVFRXUAYAF-NQIIRXRSSA-N
MW366.48 g/mol
LogP4.65
Rot. Bonds2

About [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone

[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone (PubChem CID 155999879) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
PubChem CID155999879
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1
InChIInChI=1S/C23H27FN2O/c1-16-7-9-17(10-8-16)22(27)25-12-11-21-18(15-25)14-23(2,3)26(21)20-6-4-5-19(24)13-20/h4-10,13,18,21H,11-12,14-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyCDOQJVFRXUAYAF-NQIIRXRSSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone (CID 155999879) is [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)cc1.
What is the InChIKey of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone?
The InChIKey is CDOQJVFRXUAYAF-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-16-7-9-17(10-8-16)22(27)25-12-11-21-18(15-25)14-23(2,3)26(21)20-6-4-5-19(24)13-20/h4-10,13,18,21H,11-12,14-15H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone?
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone has a molecular weight of 366.48 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 155999879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).