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

C23H28FN3O4 — CID 52531359

IUPAC1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NC(C)(C)c3ccc4c(c3)OCO4)cc2F)C[C@@H](C)O1
InChIInChI=1S/C23H28FN3O4/c1-14-11-27(12-15(2)31-14)19-7-6-17(10-18(19)24)25-22(28)26-23(3,4)16-5-8-20-21(9-16)30-13-29-20/h5-10,14-15H,11-13H2,1-4H3,(H2,25,26,28)/t14-,15-/m1/s1
InChIKeyLTWPLCYYGKTYRM-HUUCEWRRSA-N
MW429.49 g/mol
LogP4.22
Rot. Bonds4

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

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (PubChem CID 52531359) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
PubChem CID52531359
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NC(C)(C)c3ccc4c(c3)OCO4)cc2F)C[C@@H](C)O1
InChIInChI=1S/C23H28FN3O4/c1-14-11-27(12-15(2)31-14)19-7-6-17(10-18(19)24)25-22(28)26-23(3,4)16-5-8-20-21(9-16)30-13-29-20/h5-10,14-15H,11-13H2,1-4H3,(H2,25,26,28)/t14-,15-/m1/s1
InChIKeyLTWPLCYYGKTYRM-HUUCEWRRSA-N
XLogP4.22
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 55876538
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
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (CID 52531359) is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is C[C@@H]1CN(c2ccc(NC(=O)NC(C)(C)c3ccc4c(c3)OCO4)cc2F)C[C@@H](C)O1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The InChIKey is LTWPLCYYGKTYRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-14-11-27(12-15(2)31-14)19-7-6-17(10-18(19)24)25-22(28)26-23(3,4)16-5-8-20-21(9-16)30-13-29-20/h5-10,14-15H,11-13H2,1-4H3,(H2,25,26,28)/t14-,15-/m1/s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea has a molecular weight of 429.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 52531359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).