8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

C27H23FN4O3 — CID 169270667

IUPAC8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2cccc(F)c2-c2nnc(N)o2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23FN4O3/c1-14-12-18(16(3)30-21-11-7-10-20(28)22(21)26-31-32-27(29)35-26)25-19(13-14)23(33)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,29,32)
InChIKeyOHPGPWJLWYTCJA-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.02
Rot. Bonds5

About 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 169270667) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
PubChem CID169270667
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2cccc(F)c2-c2nnc(N)o2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23FN4O3/c1-14-12-18(16(3)30-21-11-7-10-20(28)22(21)26-31-32-27(29)35-26)25-19(13-14)23(33)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,29,32)
InChIKeyOHPGPWJLWYTCJA-UHFFFAOYSA-N
XLogP6.02
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269465
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The IUPAC name of 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 169270667) is 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is Cc1cc(C(C)Nc2cccc(F)c2-c2nnc(N)o2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The InChIKey is OHPGPWJLWYTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-14-12-18(16(3)30-21-11-7-10-20(28)22(21)26-31-32-27(29)35-26)25-19(13-14)23(33)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,29,32).
What are the key properties of 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 470.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 169270667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).