3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one

C27H22FN3O4 — CID 169269465

IUPAC3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Nc2cccc(F)c2-c2noc(=O)[nH]2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22FN3O4/c1-14-12-18(16(3)29-21-11-7-10-20(28)22(21)26-30-27(33)35-31-26)25-19(13-14)23(32)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,29H,1-3H3,(H,30,31,33)
InChIKeyHGVPNRAHAZDEDA-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.73
Rot. Bonds5

About 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269465) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID169269465
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Nc2cccc(F)c2-c2noc(=O)[nH]2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22FN3O4/c1-14-12-18(16(3)29-21-11-7-10-20(28)22(21)26-30-27(33)35-31-26)25-19(13-14)23(32)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,29H,1-3H3,(H,30,31,33)
InChIKeyHGVPNRAHAZDEDA-UHFFFAOYSA-N
XLogP5.73
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 174170904
3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269846
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
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
3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 170671117
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270762
3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270785
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 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 169269465) is 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C(C)Nc2cccc(F)c2-c2noc(=O)[nH]2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HGVPNRAHAZDEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-14-12-18(16(3)29-21-11-7-10-20(28)22(21)26-30-27(33)35-31-26)25-19(13-14)23(32)15(2)24(34-25)17-8-5-4-6-9-17/h4-13,16,29H,1-3H3,(H,30,31,33).
What are the key properties of 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 471.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).