1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

C21H28FN5O2 — CID 51936762

IUPAC1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCCN1CCCCCC1=O)c1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-26-14-11-23-20(26)19(16-7-5-8-17(22)15-16)25-21(29)24-10-6-13-27-12-4-2-3-9-18(27)28/h5,7-8,11,14-15,19H,2-4,6,9-10,12-13H2,1H3,(H2,24,25,29)/t19-/m1/s1
InChIKeyQNKLHMRHPREGHK-LJQANCHMSA-N
MW401.49 g/mol
LogP2.74
Rot. Bonds7

About 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (PubChem CID 51936762) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
PubChem CID51936762
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCCN1CCCCCC1=O)c1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-26-14-11-23-20(26)19(16-7-5-8-17(22)15-16)25-21(29)24-10-6-13-27-12-4-2-3-9-18(27)28/h5,7-8,11,14-15,19H,2-4,6,9-10,12-13H2,1H3,(H2,24,25,29)/t19-/m1/s1
InChIKeyQNKLHMRHPREGHK-LJQANCHMSA-N
XLogP2.74
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
CID 42954379
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 167831788
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 51936776
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597992
2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 72875005
1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936759
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27900176
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The IUPAC name of 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (CID 51936762) is 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.
What is the SMILES notation for 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The canonical SMILES for 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is Cn1ccnc1[C@H](NC(=O)NCCCN1CCCCCC1=O)c1cccc(F)c1.
What is the InChIKey of 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The InChIKey is QNKLHMRHPREGHK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-26-14-11-23-20(26)19(16-7-5-8-17(22)15-16)25-21(29)24-10-6-13-27-12-4-2-3-9-18(27)28/h5,7-8,11,14-15,19H,2-4,6,9-10,12-13H2,1H3,(H2,24,25,29)/t19-/m1/s1.
What are the key properties of 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea has a molecular weight of 401.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is sourced from PubChem (CID 51936762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).