N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide

C24H16FN3O3 — CID 166376841

IUPACN-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H16FN3O3/c25-16-8-6-15(7-9-16)24-28-20-11-14(5-10-21(20)31-24)12-26-23(30)19-13-27-22(29)18-4-2-1-3-17(18)19/h1-11,13H,12H2,(H,26,30)(H,27,29)
InChIKeyLUJSBVPVMIKSGS-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.41
Rot. Bonds4

About N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 166376841) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID166376841
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC NameN-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H16FN3O3/c25-16-8-6-15(7-9-16)24-28-20-11-14(5-10-21(20)31-24)12-26-23(30)19-13-27-22(29)18-4-2-1-3-17(18)19/h1-11,13H,12H2,(H,26,30)(H,27,29)
InChIKeyLUJSBVPVMIKSGS-UHFFFAOYSA-N
XLogP4.41
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 17163439
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 801337
2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
2-(4-fluorophenyl)-1,3-benzoxazol-5-ol
CID 3625866
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256
2-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42518502
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-(2-oxochromen-3-yl)benzamide
CID 17110634
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 130446005
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 166376841) is N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NCc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is LUJSBVPVMIKSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-16-8-6-15(7-9-16)24-28-20-11-14(5-10-21(20)31-24)12-26-23(30)19-13-27-22(29)18-4-2-1-3-17(18)19/h1-11,13H,12H2,(H,26,30)(H,27,29).
What are the key properties of N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 166376841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).