3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C18H18ClFN4O — CID 11485214

IUPAC3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C18H18ClFN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25)
InChIKeyDTDRSTYJXLSONY-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.76
Rot. Bonds2

About 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 11485214) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID11485214
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C18H18ClFN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25)
InChIKeyDTDRSTYJXLSONY-UHFFFAOYSA-N
XLogP3.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 11485214) is 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccc(F)cc1)N1C2CCC1CN(c1ncccc1Cl)C2.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is DTDRSTYJXLSONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25).
What are the key properties of 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 11485214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).