1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea

C20H32FN3O3 — CID 97256038

IUPAC1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NCC(C)(C)CCCO)cc2F)C[C@@H](C)O1
InChIInChI=1S/C20H32FN3O3/c1-14-11-24(12-15(2)27-14)18-7-6-16(10-17(18)21)23-19(26)22-13-20(3,4)8-5-9-25/h6-7,10,14-15,25H,5,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15-/m1/s1
InChIKeyYMMBJMMMNYFGLI-HUUCEWRRSA-N
MW381.49 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea

1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 97256038) has the molecular formula C20H32FN3O3 and a molecular weight of 381.49 g/mol. Its IUPAC name is 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
PubChem CID97256038
Molecular FormulaC20H32FN3O3
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC Name1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NCC(C)(C)CCCO)cc2F)C[C@@H](C)O1
InChIInChI=1S/C20H32FN3O3/c1-14-11-24(12-15(2)27-14)18-7-6-16(10-17(18)21)23-19(26)22-13-20(3,4)8-5-9-25/h6-7,10,14-15,25H,5,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15-/m1/s1
InChIKeyYMMBJMMMNYFGLI-HUUCEWRRSA-N
XLogP3.36
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
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-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52507747
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52531359
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea (CID 97256038) is 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea is C[C@@H]1CN(c2ccc(NC(=O)NCC(C)(C)CCCO)cc2F)C[C@@H](C)O1.
What is the InChIKey of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is YMMBJMMMNYFGLI-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H32FN3O3/c1-14-11-24(12-15(2)27-14)18-7-6-16(10-17(18)21)23-19(26)22-13-20(3,4)8-5-9-25/h6-7,10,14-15,25H,5,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15-/m1/s1.
What are the key properties of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea?
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 381.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 97256038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).