1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

C16H18FN5O3 — CID 124888924

IUPAC1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C(NCc1nc(-c2cccc(F)c2)no1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H18FN5O3/c17-11-5-3-4-10(8-11)14-21-13(25-22-14)9-19-16(24)20-12-6-1-2-7-18-15(12)23/h3-5,8,12H,1-2,6-7,9H2,(H,18,23)(H2,19,20,24)/t12-/m0/s1
InChIKeyGLHDRQXTPOQMTM-LBPRGKRZSA-N
MW347.35 g/mol
LogP1.34
Rot. Bonds4

About 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 124888924) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID124888924
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C(NCc1nc(-c2cccc(F)c2)no1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H18FN5O3/c17-11-5-3-4-10(8-11)14-21-13(25-22-14)9-19-16(24)20-12-6-1-2-7-18-15(12)23/h3-5,8,12H,1-2,6-7,9H2,(H,18,23)(H2,19,20,24)/t12-/m0/s1
InChIKeyGLHDRQXTPOQMTM-LBPRGKRZSA-N
XLogP1.34
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 154805152
4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122012217
N-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxamide
CID 155950245
1-[(4-cyclopropylphenyl)methyl]-3-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 119047290
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893342
N-(2-oxoazepan-3-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71891205
N-(2-oxoazepan-3-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 75414800
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
CID 121495574
N-[(4-fluorophenyl)methyl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71821682
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 124888924) is 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is O=C(NCc1nc(-c2cccc(F)c2)no1)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is GLHDRQXTPOQMTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN5O3/c17-11-5-3-4-10(8-11)14-21-13(25-22-14)9-19-16(24)20-12-6-1-2-7-18-15(12)23/h3-5,8,12H,1-2,6-7,9H2,(H,18,23)(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 347.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 124888924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).