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

C20H29FN4O3 — CID 47050945

IUPAC1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCC(CN1CCCC1=O)NC(=O)Nc1ccc(N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C20H29FN4O3/c1-13(10-24-8-4-5-19(24)26)22-20(27)23-16-6-7-18(17(21)9-16)25-11-14(2)28-15(3)12-25/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H2,22,23,27)
InChIKeyRNXNCWBMRGWJGT-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.57
Rot. Bonds5

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

1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (PubChem CID 47050945) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
PubChem CID47050945
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCC(CN1CCCC1=O)NC(=O)Nc1ccc(N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C20H29FN4O3/c1-13(10-24-8-4-5-19(24)26)22-20(27)23-16-6-7-18(17(21)9-16)25-11-14(2)28-15(3)12-25/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H2,22,23,27)
InChIKeyRNXNCWBMRGWJGT-UHFFFAOYSA-N
XLogP2.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95152001
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea
CID 55929784
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
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95283473
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 94795334
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (CID 47050945) is 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is CC(CN1CCCC1=O)NC(=O)Nc1ccc(N2CC(C)OC(C)C2)c(F)c1.
What is the InChIKey of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The InChIKey is RNXNCWBMRGWJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-13(10-24-8-4-5-19(24)26)22-20(27)23-16-6-7-18(17(21)9-16)25-11-14(2)28-15(3)12-25/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea has a molecular weight of 392.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 47050945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).