3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane

C17H19F2N3 — CID 70991114

IUPAC3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
SMILESFC1=CC(c2cncc(N3CC4CNC(C4)C3)c2)CC(F)=C1
InChIInChI=1S/C17H19F2N3/c18-14-2-12(3-15(19)5-14)13-4-17(8-20-7-13)22-9-11-1-16(10-22)21-6-11/h2,4-5,7-8,11-12,16,21H,1,3,6,9-10H2
InChIKeyMMCHKRSRQDJJFQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.07
Rot. Bonds2

About 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane

3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane (PubChem CID 70991114) has the molecular formula C17H19F2N3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
PubChem CID70991114
Molecular FormulaC17H19F2N3
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
SMILESFC1=CC(c2cncc(N3CC4CNC(C4)C3)c2)CC(F)=C1
InChIInChI=1S/C17H19F2N3/c18-14-2-12(3-15(19)5-14)13-4-17(8-20-7-13)22-9-11-1-16(10-22)21-6-11/h2,4-5,7-8,11-12,16,21H,1,3,6,9-10H2
InChIKeyMMCHKRSRQDJJFQ-UHFFFAOYSA-N
XLogP3.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
CID 89166013
3-[5-(2-methylpropoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 18432727
(1S,5R)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 142422963
3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
CID 22573918
5-(5-fluoro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 22647181
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
CID 123132998
3-[5-(3,4-dimethoxyphenoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 22045886
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 118721312
[1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-4-yl]methanamine
CID 78054696
3-fluoro-5-[(2S,4S)-4-fluoropyrrolidin-2-yl]pyridine
CID 126623835
1-[4-[3-(3,6-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-2-methylphenyl]-N-methylmethanamine
CID 162725351
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 12016225

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane (CID 70991114) is 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane is FC1=CC(c2cncc(N3CC4CNC(C4)C3)c2)CC(F)=C1.
What is the InChIKey of 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The InChIKey is MMCHKRSRQDJJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3/c18-14-2-12(3-15(19)5-14)13-4-17(8-20-7-13)22-9-11-1-16(10-22)21-6-11/h2,4-5,7-8,11-12,16,21H,1,3,6,9-10H2.
What are the key properties of 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane has a molecular weight of 303.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 70991114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).