1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea

C19H20FN3O4 — CID 132972417

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea
SMILESO=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCO[C@H]1c1ccncc1
InChIInChI=1S/C19H20FN3O4/c20-15-7-13(17-14(8-15)10-25-11-27-17)9-22-19(24)23-16-3-6-26-18(16)12-1-4-21-5-2-12/h1-2,4-5,7-8,16,18H,3,6,9-11H2,(H2,22,23,24)/t16-,18+/m1/s1
InChIKeyXJPGXSAYUIRLOV-AEFFLSMTSA-N
MW373.38 g/mol
LogP2.42
Rot. Bonds4

About 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea (PubChem CID 132972417) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea
PubChem CID132972417
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea
SMILESO=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCO[C@H]1c1ccncc1
InChIInChI=1S/C19H20FN3O4/c20-15-7-13(17-14(8-15)10-25-11-27-17)9-22-19(24)23-16-3-6-26-18(16)12-1-4-21-5-2-12/h1-2,4-5,7-8,16,18H,3,6,9-11H2,(H2,22,23,24)/t16-,18+/m1/s1
InChIKeyXJPGXSAYUIRLOV-AEFFLSMTSA-N
XLogP2.42
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea (CID 132972417) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea is O=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCO[C@H]1c1ccncc1.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea?
The InChIKey is XJPGXSAYUIRLOV-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H20FN3O4/c20-15-7-13(17-14(8-15)10-25-11-27-17)9-22-19(24)23-16-3-6-26-18(16)12-1-4-21-5-2-12/h1-2,4-5,7-8,16,18H,3,6,9-11H2,(H2,22,23,24)/t16-,18+/m1/s1.
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea has a molecular weight of 373.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea is sourced from PubChem (CID 132972417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).