3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea

C18H26FN3O2 — CID 97459794

IUPAC3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1OC[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C18H26FN3O2/c1-21(2)18(23)20-9-17-16-6-7-22(11-14(16)12-24-17)10-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m1/s1
InChIKeyKLFSQAFDGLLSNP-OIISXLGYSA-N
MW335.42 g/mol
LogP1.93
Rot. Bonds4

About 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea

3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea (PubChem CID 97459794) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
PubChem CID97459794
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1OC[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C18H26FN3O2/c1-21(2)18(23)20-9-17-16-6-7-22(11-14(16)12-24-17)10-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m1/s1
InChIKeyKLFSQAFDGLLSNP-OIISXLGYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea (CID 97459794) is 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1OC[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21.
What is the InChIKey of 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The InChIKey is KLFSQAFDGLLSNP-OIISXLGYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-21(2)18(23)20-9-17-16-6-7-22(11-14(16)12-24-17)10-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m1/s1.
What are the key properties of 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea has a molecular weight of 335.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 97459794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).