1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea

C28H37FN4O3 — CID 55929784

IUPAC1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea
SMILESCC1CN(c2ccc(CNC(=O)NC(CN3CCCCCC3=O)c3ccccc3)cc2F)CC(C)O1
InChIInChI=1S/C28H37FN4O3/c1-20-17-33(18-21(2)36-20)26-13-12-22(15-24(26)29)16-30-28(35)31-25(23-9-5-3-6-10-23)19-32-14-8-4-7-11-27(32)34/h3,5-6,9-10,12-13,15,20-21,25H,4,7-8,11,14,16-19H2,1-2H3,(H2,30,31,35)
InChIKeyQHEZSIROVLPQHL-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.38
Rot. Bonds7

About 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea

1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea (PubChem CID 55929784) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea
PubChem CID55929784
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea
SMILESCC1CN(c2ccc(CNC(=O)NC(CN3CCCCCC3=O)c3ccccc3)cc2F)CC(C)O1
InChIInChI=1S/C28H37FN4O3/c1-20-17-33(18-21(2)36-20)26-13-12-22(15-24(26)29)16-30-28(35)31-25(23-9-5-3-6-10-23)19-32-14-8-4-7-11-27(32)34/h3,5-6,9-10,12-13,15,20-21,25H,4,7-8,11,14,16-19H2,1-2H3,(H2,30,31,35)
InChIKeyQHEZSIROVLPQHL-UHFFFAOYSA-N
XLogP4.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea with MolForge

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Related Compounds

1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 55750077
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 87003255
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboxamide
CID 60551160
1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 60546795
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]urea
CID 55929677
2-methoxy-N-[(1S)-2-(2-oxoazepan-1-yl)-1-phenylethyl]acetamide
CID 94799256
5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]furan-2-carboxamide
CID 55877945

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea (CID 55929784) is 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea is CC1CN(c2ccc(CNC(=O)NC(CN3CCCCCC3=O)c3ccccc3)cc2F)CC(C)O1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea?
The InChIKey is QHEZSIROVLPQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-20-17-33(18-21(2)36-20)26-13-12-22(15-24(26)29)16-30-28(35)31-25(23-9-5-3-6-10-23)19-32-14-8-4-7-11-27(32)34/h3,5-6,9-10,12-13,15,20-21,25H,4,7-8,11,14,16-19H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea?
1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea has a molecular weight of 496.63 g/mol, XLogP of 4.38, 7 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]methyl]-3-[2-(2-oxoazepan-1-yl)-1-phenylethyl]urea is sourced from PubChem (CID 55929784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).