5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine

C20H32FN3 — CID 123398382

IUPAC5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine
SMILES[H]/N=C(\C)CC(C)C(C)N1CCC2NC(C3=CC=CCC3F)CC2C1
InChIInChI=1S/C20H32FN3/c1-13(10-14(2)22)15(3)24-9-8-19-16(12-24)11-20(23-19)17-6-4-5-7-18(17)21/h4-6,13,15-16,18-20,22-23H,7-12H2,1-3H3/b22-14+
InChIKeyHQTKQRZDANGRJX-HYARGMPZSA-N
MW333.50 g/mol
LogP3.72
Rot. Bonds5

About 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine

5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine (PubChem CID 123398382) has the molecular formula C20H32FN3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine.

Molecular Properties

Compound Name5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine
PubChem CID123398382
Molecular FormulaC20H32FN3
Molecular Weight333.50 g/mol
Exact Mass333.26
IUPAC Name5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine
SMILES[H]/N=C(\C)CC(C)C(C)N1CCC2NC(C3=CC=CCC3F)CC2C1
InChIInChI=1S/C20H32FN3/c1-13(10-14(2)22)15(3)24-9-8-19-16(12-24)11-20(23-19)17-6-4-5-7-18(17)21/h4-6,13,15-16,18-20,22-23H,7-12H2,1-3H3/b22-14+
InChIKeyHQTKQRZDANGRJX-HYARGMPZSA-N
XLogP3.72
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine with MolForge

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Related Compounds

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123495117
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123527109
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-c]pyridine
CID 123653362
Ethane;1-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 144327125
1-[(4-Ethylcyclohexa-1,3-dien-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 144327126

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine?
The IUPAC name of 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine (CID 123398382) is 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine.
What is the SMILES notation for 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine?
The canonical SMILES for 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine is [H]/N=C(\C)CC(C)C(C)N1CCC2NC(C3=CC=CCC3F)CC2C1.
What is the InChIKey of 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine?
The InChIKey is HQTKQRZDANGRJX-HYARGMPZSA-N. The full InChI is InChI=1S/C20H32FN3/c1-13(10-14(2)22)15(3)24-9-8-19-16(12-24)11-20(23-19)17-6-4-5-7-18(17)21/h4-6,13,15-16,18-20,22-23H,7-12H2,1-3H3/b22-14+.
What are the key properties of 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine?
5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine has a molecular weight of 333.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine is sourced from PubChem (CID 123398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).