1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea

C17H21FN4O2 — CID 129472375

IUPAC1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
SMILESCn1cncc1[C@@H]1C[C@H](NC(=O)NCc2ccccc2F)CCO1
InChIInChI=1S/C17H21FN4O2/c1-22-11-19-10-15(22)16-8-13(6-7-24-16)21-17(23)20-9-12-4-2-3-5-14(12)18/h2-5,10-11,13,16H,6-9H2,1H3,(H2,20,21,23)/t13-,16+/m1/s1
InChIKeyIRZVAURMIKJFED-CJNGLKHVSA-N
MW332.38 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea

1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea (PubChem CID 129472375) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
PubChem CID129472375
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
SMILESCn1cncc1[C@@H]1C[C@H](NC(=O)NCc2ccccc2F)CCO1
InChIInChI=1S/C17H21FN4O2/c1-22-11-19-10-15(22)16-8-13(6-7-24-16)21-17(23)20-9-12-4-2-3-5-14(12)18/h2-5,10-11,13,16H,6-9H2,1H3,(H2,20,21,23)/t13-,16+/m1/s1
InChIKeyIRZVAURMIKJFED-CJNGLKHVSA-N
XLogP2.28
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-3-(thiophen-3-ylmethyl)urea
CID 129472543
1-(5-fluoro-2-pyridinyl)-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477022
1-(5-fluoro-2-pyridinyl)-3-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477020
1-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-3-(5-methyl-2-pyridinyl)urea
CID 129476958
1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129476576
3-ethyl-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]pyridine-4-carboxamide
CID 129339443
2-indol-1-yl-N-[(2R,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]acetamide
CID 129350445
2-fluoro-4-methoxy-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]benzamide
CID 129492339
1-[(2-fluorophenyl)methyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 128968627
2-(dimethylamino)-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]pentanamide
CID 154739480
5-chloro-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]thiophene-2-carboxamide
CID 128992160
4-(dimethylamino)-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]pyridine-2-carboxamide
CID 129475939

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea (CID 129472375) is 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea is Cn1cncc1[C@@H]1C[C@H](NC(=O)NCc2ccccc2F)CCO1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The InChIKey is IRZVAURMIKJFED-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-22-11-19-10-15(22)16-8-13(6-7-24-16)21-17(23)20-9-12-4-2-3-5-14(12)18/h2-5,10-11,13,16H,6-9H2,1H3,(H2,20,21,23)/t13-,16+/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea has a molecular weight of 332.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea is sourced from PubChem (CID 129472375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).