4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

C29H24F2N4O2 — CID 135339591

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C29H24F2N4O2/c1-15-23-12-27(31)25(13-28(23)37-34-15)22-7-4-17(8-24(22)16-2-3-18(14-32)26(30)9-16)29(36)35-20-5-6-21(35)11-19(33)10-20/h2-4,7-9,12-13,19-21H,5-6,10-11,33H2,1H3
InChIKeyKOFGORUTTGRSEN-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.71
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339591) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339591
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C29H24F2N4O2/c1-15-23-12-27(31)25(13-28(23)37-34-15)22-7-4-17(8-24(22)16-2-3-18(14-32)26(30)9-16)29(36)35-20-5-6-21(35)11-19(33)10-20/h2-4,7-9,12-13,19-21H,5-6,10-11,33H2,1H3
InChIKeyKOFGORUTTGRSEN-UHFFFAOYSA-N
XLogP5.71
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (CID 135339591) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is Cc1noc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is KOFGORUTTGRSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c1-15-23-12-27(31)25(13-28(23)37-34-15)22-7-4-17(8-24(22)16-2-3-18(14-32)26(30)9-16)29(36)35-20-5-6-21(35)11-19(33)10-20/h2-4,7-9,12-13,19-21H,5-6,10-11,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 498.53 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).