4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

C21H18FN3O4 — CID 143782542

IUPAC4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
SMILESCC[C@H](O)c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1
InChIInChI=1S/C21H18FN3O4/c1-2-17(26)20-24-25-21(29-20)23-11-12-3-8-15-16(10-19(27)28-18(15)9-12)13-4-6-14(22)7-5-13/h3-10,17,26H,2,11H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyNEAYROAAVAVMQC-KRWDZBQOSA-N
MW395.39 g/mol
LogP4.04
Rot. Bonds6

About 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one (PubChem CID 143782542) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
PubChem CID143782542
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
SMILESCC[C@H](O)c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1
InChIInChI=1S/C21H18FN3O4/c1-2-17(26)20-24-25-21(29-20)23-11-12-3-8-15-16(10-19(27)28-18(15)9-12)13-4-6-14(22)7-5-13/h3-10,17,26H,2,11H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyNEAYROAAVAVMQC-KRWDZBQOSA-N
XLogP4.04
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 11855901
7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-oxadiazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 11856709
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
CID 174551414
7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 141295385
(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate
CID 174594136
4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one
CID 87754191
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
7-[[amino-[(Z)-2-amino-3-ethyl-3-hydroxypent-1-enyl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 143731014
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
CID 154699172
5-[1-(ethylamino)ethyl]-N-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966363

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one (CID 143782542) is 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one is CC[C@H](O)c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1.
What is the InChIKey of 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The InChIKey is NEAYROAAVAVMQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-2-17(26)20-24-25-21(29-20)23-11-12-3-8-15-16(10-19(27)28-18(15)9-12)13-4-6-14(22)7-5-13/h3-10,17,26H,2,11H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one has a molecular weight of 395.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one is sourced from PubChem (CID 143782542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).