7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one

C29H19F3N4O3 — CID 174243843

IUPAC7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCc1ccc(-c2oc(-c3nc4cc(C5(C(F)(F)F)CC5)ccc4o3)nc2-n2ccc3cccnc3c2=O)cc1
InChIInChI=1S/C29H19F3N4O3/c1-16-4-6-18(7-5-16)23-24(36-14-10-17-3-2-13-33-22(17)27(36)37)35-26(39-23)25-34-20-15-19(8-9-21(20)38-25)28(11-12-28)29(30,31)32/h2-10,13-15H,11-12H2,1H3
InChIKeyFBORSIFYWATZPE-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.75
Rot. Bonds4

About 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one

7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (PubChem CID 174243843) has the molecular formula C29H19F3N4O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
PubChem CID174243843
Molecular FormulaC29H19F3N4O3
Molecular Weight528.49 g/mol
Exact Mass528.14
IUPAC Name7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCc1ccc(-c2oc(-c3nc4cc(C5(C(F)(F)F)CC5)ccc4o3)nc2-n2ccc3cccnc3c2=O)cc1
InChIInChI=1S/C29H19F3N4O3/c1-16-4-6-18(7-5-16)23-24(36-14-10-17-3-2-13-33-22(17)27(36)37)35-26(39-23)25-34-20-15-19(8-9-21(20)38-25)28(11-12-28)29(30,31)32/h2-10,13-15H,11-12H2,1H3
InChIKeyFBORSIFYWATZPE-UHFFFAOYSA-N
XLogP6.75
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
CID 171098944
5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole
CID 102035737
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
7-[2-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,7-naphthyridin-8-one
CID 171099094
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
CID 171098868
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-[3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 177279465
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2-(2-methyl-4-quinolin-6-ylphenyl)-1,3-benzoxazole
CID 126575970
2-(2-chloro-3-pyridinyl)-5-methyl-1,3-benzoxazole
CID 1472067

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The IUPAC name of 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (CID 174243843) is 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.
What is the SMILES notation for 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is Cc1ccc(-c2oc(-c3nc4cc(C5(C(F)(F)F)CC5)ccc4o3)nc2-n2ccc3cccnc3c2=O)cc1.
What is the InChIKey of 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The InChIKey is FBORSIFYWATZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O3/c1-16-4-6-18(7-5-16)23-24(36-14-10-17-3-2-13-33-22(17)27(36)37)35-26(39-23)25-34-20-15-19(8-9-21(20)38-25)28(11-12-28)29(30,31)32/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one has a molecular weight of 528.49 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 174243843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).