1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea

C18H25FN2O3 — CID 94337716

IUPAC1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCOC1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
InChIInChI=1S/C18H25FN2O3/c19-15-7-5-14(6-8-15)17(16-4-2-10-24-16)21-18(22)20-11-13-3-1-9-23-12-13/h5-8,13,16-17H,1-4,9-12H2,(H2,20,21,22)/t13-,16-,17+/m0/s1
InChIKeyJQOMHWQQEFNTRB-RRQGHBQHSA-N
MW336.41 g/mol
LogP2.77
Rot. Bonds5

About 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea

1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea (PubChem CID 94337716) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
PubChem CID94337716
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCOC1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
InChIInChI=1S/C18H25FN2O3/c19-15-7-5-14(6-8-15)17(16-4-2-10-24-16)21-18(22)20-11-13-3-1-9-23-12-13/h5-8,13,16-17H,1-4,9-12H2,(H2,20,21,22)/t13-,16-,17+/m0/s1
InChIKeyJQOMHWQQEFNTRB-RRQGHBQHSA-N
XLogP2.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea with MolForge

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Related Compounds

1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94666661
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
CID 94666682
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544021
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 94666700
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547597
1-(3-chlorophenyl)-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544137
1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94666979

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The IUPAC name of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea (CID 94337716) is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The canonical SMILES for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea is O=C(NC[C@@H]1CCCOC1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The InChIKey is JQOMHWQQEFNTRB-RRQGHBQHSA-N. The full InChI is InChI=1S/C18H25FN2O3/c19-15-7-5-14(6-8-15)17(16-4-2-10-24-16)21-18(22)20-11-13-3-1-9-23-12-13/h5-8,13,16-17H,1-4,9-12H2,(H2,20,21,22)/t13-,16-,17+/m0/s1.
What are the key properties of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea has a molecular weight of 336.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea is sourced from PubChem (CID 94337716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).