1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea

C16H22FN3O2 — CID 94189699

IUPAC1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1
InChIInChI=1S/C16H22FN3O2/c1-4-7-18-16(21)19-13-5-6-15(14(17)8-13)20-9-11(2)22-12(3)10-20/h4-6,8,11-12H,1,7,9-10H2,2-3H3,(H2,18,19,21)/t11-,12+
InChIKeyPYKWKBYQTFDQGA-TXEJJXNPSA-N
MW307.37 g/mol
LogP2.75
Rot. Bonds4

About 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea (PubChem CID 94189699) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
PubChem CID94189699
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1
InChIInChI=1S/C16H22FN3O2/c1-4-7-18-16(21)19-13-5-6-15(14(17)8-13)20-9-11(2)22-12(3)10-20/h4-6,8,11-12H,1,7,9-10H2,2-3H3,(H2,18,19,21)/t11-,12+
InChIKeyPYKWKBYQTFDQGA-TXEJJXNPSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52507747
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 100853661
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 51122260
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea?
The IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea (CID 94189699) is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.
What is the InChIKey of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea?
The InChIKey is PYKWKBYQTFDQGA-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-4-7-18-16(21)19-13-5-6-15(14(17)8-13)20-9-11(2)22-12(3)10-20/h4-6,8,11-12H,1,7,9-10H2,2-3H3,(H2,18,19,21)/t11-,12+.
What are the key properties of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea?
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea has a molecular weight of 307.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea is sourced from PubChem (CID 94189699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).