[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone

C18H25F2N3O2 — CID 50913264

IUPAC[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
SMILESCCOC1c2cc(C(=O)N3C[C@H]4CCCN[C@H]4C3)[nH]c2CCC1(F)F
InChIInChI=1S/C18H25F2N3O2/c1-2-25-16-12-8-14(22-13(12)5-6-18(16,19)20)17(24)23-9-11-4-3-7-21-15(11)10-23/h8,11,15-16,21-22H,2-7,9-10H2,1H3/t11-,15+,16?/m1/s1
InChIKeyZVZMBMHNSMKQBO-LKCRCUOOSA-N
MW353.41 g/mol
LogP2.50
Rot. Bonds3

About [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone

[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone (PubChem CID 50913264) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
PubChem CID50913264
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
SMILESCCOC1c2cc(C(=O)N3C[C@H]4CCCN[C@H]4C3)[nH]c2CCC1(F)F
InChIInChI=1S/C18H25F2N3O2/c1-2-25-16-12-8-14(22-13(12)5-6-18(16,19)20)17(24)23-9-11-4-3-7-21-15(11)10-23/h8,11,15-16,21-22H,2-7,9-10H2,1H3/t11-,15+,16?/m1/s1
InChIKeyZVZMBMHNSMKQBO-LKCRCUOOSA-N
XLogP2.50
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone (CID 50913264) is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone is CCOC1c2cc(C(=O)N3C[C@H]4CCCN[C@H]4C3)[nH]c2CCC1(F)F.
What is the InChIKey of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone?
The InChIKey is ZVZMBMHNSMKQBO-LKCRCUOOSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-2-25-16-12-8-14(22-13(12)5-6-18(16,19)20)17(24)23-9-11-4-3-7-21-15(11)10-23/h8,11,15-16,21-22H,2-7,9-10H2,1H3/t11-,15+,16?/m1/s1.
What are the key properties of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone?
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone has a molecular weight of 353.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone is sourced from PubChem (CID 50913264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).