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

C22H32FN3O — CID 155999295

IUPAC1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)CN3CCCCC3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C22H32FN3O/c1-22(2)14-17-15-25(21(27)16-24-11-4-3-5-12-24)13-10-20(17)26(22)19-8-6-18(23)7-9-19/h6-9,17,20H,3-5,10-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyHKGVHCDJYVSRCD-XLIONFOSSA-N
MW373.52 g/mol
LogP3.52
Rot. Bonds3

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

1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone (PubChem CID 155999295) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
PubChem CID155999295
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)CN3CCCCC3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C22H32FN3O/c1-22(2)14-17-15-25(21(27)16-24-11-4-3-5-12-24)13-10-20(17)26(22)19-8-6-18(23)7-9-19/h6-9,17,20H,3-5,10-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyHKGVHCDJYVSRCD-XLIONFOSSA-N
XLogP3.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone (CID 155999295) is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone is CC1(C)C[C@@H]2CN(C(=O)CN3CCCCC3)CC[C@@H]2N1c1ccc(F)cc1.
What is the InChIKey of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone?
The InChIKey is HKGVHCDJYVSRCD-XLIONFOSSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-22(2)14-17-15-25(21(27)16-24-11-4-3-5-12-24)13-10-20(17)26(22)19-8-6-18(23)7-9-19/h6-9,17,20H,3-5,10-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone?
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone has a molecular weight of 373.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 155999295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).