[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C24H24FN7O2 — CID 142536158

IUPAC[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)[C@@H](C)C2CNc2nc3ccc(F)cc3o2)n1
InChIInChI=1S/C24H24FN7O2/c1-13-3-6-19(32-27-7-8-28-32)22(29-13)23(33)31-17-9-15(10-17)14(2)20(31)12-26-24-30-18-5-4-16(25)11-21(18)34-24/h3-8,11,14-15,17,20H,9-10,12H2,1-2H3,(H,26,30)/t14-,15?,17?,20?/m1/s1
InChIKeyXETBBGOCSCXSPO-GAAFMGEWSA-N
MW461.50 g/mol
LogP3.60
Rot. Bonds5

About [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 142536158) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID142536158
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)[C@@H](C)C2CNc2nc3ccc(F)cc3o2)n1
InChIInChI=1S/C24H24FN7O2/c1-13-3-6-19(32-27-7-8-28-32)22(29-13)23(33)31-17-9-15(10-17)14(2)20(31)12-26-24-30-18-5-4-16(25)11-21(18)34-24/h3-8,11,14-15,17,20H,9-10,12H2,1-2H3,(H,26,30)/t14-,15?,17?,20?/m1/s1
InChIKeyXETBBGOCSCXSPO-GAAFMGEWSA-N
XLogP3.60
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 142536158) is [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)[C@@H](C)C2CNc2nc3ccc(F)cc3o2)n1.
What is the InChIKey of [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is XETBBGOCSCXSPO-GAAFMGEWSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-13-3-6-19(32-27-7-8-28-32)22(29-13)23(33)31-17-9-15(10-17)14(2)20(31)12-26-24-30-18-5-4-16(25)11-21(18)34-24/h3-8,11,14-15,17,20H,9-10,12H2,1-2H3,(H,26,30)/t14-,15?,17?,20?/m1/s1.
What are the key properties of [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 461.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 142536158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).