N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H18FN3O2 — CID 170431677

IUPACN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(=O)CC2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H18FN3O2/c1-11-2-3-14(5-18(11)12-4-13(20)10-21-9-12)22-19(25)23-15-6-16(23)8-17(24)7-15/h2-5,9-10,15-16H,6-8H2,1H3,(H,22,25)
InChIKeyFDVAXOUTOBDGNP-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.53
Rot. Bonds2

About N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 170431677) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID170431677
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC NameN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(=O)CC2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H18FN3O2/c1-11-2-3-14(5-18(11)12-4-13(20)10-21-9-12)22-19(25)23-15-6-16(23)8-17(24)7-15/h2-5,9-10,15-16H,6-8H2,1H3,(H,22,25)
InChIKeyFDVAXOUTOBDGNP-UHFFFAOYSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 170431677) is N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC(=O)CC2C3)cc1-c1cncc(F)c1.
What is the InChIKey of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is FDVAXOUTOBDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-11-2-3-14(5-18(11)12-4-13(20)10-21-9-12)22-19(25)23-15-6-16(23)8-17(24)7-15/h2-5,9-10,15-16H,6-8H2,1H3,(H,22,25).
What are the key properties of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 170431677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).