3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea

C20H26FN3O3 — CID 52505087

IUPAC3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
SMILESC[C@H]1CN(c2ccc(CNC(=O)N(C)Cc3ccco3)cc2F)C[C@H](C)O1
InChIInChI=1S/C20H26FN3O3/c1-14-11-24(12-15(2)27-14)19-7-6-16(9-18(19)21)10-22-20(25)23(3)13-17-5-4-8-26-17/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyKSTKFXLQTBTYED-GJZGRUSLSA-N
MW375.44 g/mol
LogP3.37
Rot. Bonds5

About 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea

3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea (PubChem CID 52505087) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
PubChem CID52505087
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
SMILESC[C@H]1CN(c2ccc(CNC(=O)N(C)Cc3ccco3)cc2F)C[C@H](C)O1
InChIInChI=1S/C20H26FN3O3/c1-14-11-24(12-15(2)27-14)19-7-6-16(9-18(19)21)10-22-20(25)23(3)13-17-5-4-8-26-17/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyKSTKFXLQTBTYED-GJZGRUSLSA-N
XLogP3.37
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea (CID 52505087) is 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea is C[C@H]1CN(c2ccc(CNC(=O)N(C)Cc3ccco3)cc2F)C[C@H](C)O1.
What is the InChIKey of 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea?
The InChIKey is KSTKFXLQTBTYED-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-14-11-24(12-15(2)27-14)19-7-6-16(9-18(19)21)10-22-20(25)23(3)13-17-5-4-8-26-17/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea?
3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea has a molecular weight of 375.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 52505087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).