3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine

C18H24FN3 — CID 163893228

IUPAC3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine
SMILESFC1=CC(C2=CC3CN=C3C(NC3CCNCC3)C2)CC=C1
InChIInChI=1S/C18H24FN3/c19-15-3-1-2-12(9-15)13-8-14-11-21-18(14)17(10-13)22-16-4-6-20-7-5-16/h1,3,8-9,12,14,16-17,20,22H,2,4-7,10-11H2
InChIKeyQDJJFECLPFSXRD-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.53
Rot. Bonds3

About 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine

3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine (PubChem CID 163893228) has the molecular formula C18H24FN3 and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine.

Molecular Properties

Compound Name3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine
PubChem CID163893228
Molecular FormulaC18H24FN3
Molecular Weight301.41 g/mol
Exact Mass301.20
IUPAC Name3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine
SMILESFC1=CC(C2=CC3CN=C3C(NC3CCNCC3)C2)CC=C1
InChIInChI=1S/C18H24FN3/c19-15-3-1-2-12(9-15)13-8-14-11-21-18(14)17(10-13)22-16-4-6-20-7-5-16/h1,3,8-9,12,14,16-17,20,22H,2,4-7,10-11H2
InChIKeyQDJJFECLPFSXRD-UHFFFAOYSA-N
XLogP2.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine with MolForge

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Related Compounds

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
2-Ethylimino-5-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]pentan-1-amine
CID 123714233
(4,6-Difluorocyclohexa-1,3-dien-1-yl)-piperidin-4-ylmethanimine
CID 142867709
2-Ethylimino-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]hexan-1-amine
CID 167217054
2-(2-methylcyclohexa-2,4-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123325971
1,2,3,4,4a,5,6,6a-Octahydrobenzo[b][1,10]phenanthroline
CID 140807047
3-(Cyclohexen-1-yl)-2-piperidin-4-yl-3,4-dihydropyridine
CID 163963293

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine?
The IUPAC name of 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine (CID 163893228) is 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine.
What is the SMILES notation for 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine?
The canonical SMILES for 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine is FC1=CC(C2=CC3CN=C3C(NC3CCNCC3)C2)CC=C1.
What is the InChIKey of 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine?
The InChIKey is QDJJFECLPFSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3/c19-15-3-1-2-12(9-15)13-8-14-11-21-18(14)17(10-13)22-16-4-6-20-7-5-16/h1,3,8-9,12,14,16-17,20,22H,2,4-7,10-11H2.
What are the key properties of 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine?
3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine has a molecular weight of 301.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine is sourced from PubChem (CID 163893228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).