1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

C16H18FN5O3 — CID 124606630

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCc2ncnn2C1
InChIInChI=1S/C16H18FN5O3/c17-12-3-10(15-11(4-12)7-24-9-25-15)5-18-16(23)21-13-1-2-14-19-8-20-22(14)6-13/h3-4,8,13H,1-2,5-7,9H2,(H2,18,21,23)/t13-/m1/s1
InChIKeyBYBHEQDSZXXMNK-CYBMUJFWSA-N
MW347.35 g/mol
LogP1.10
Rot. Bonds3

About 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 124606630) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID124606630
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCc2ncnn2C1
InChIInChI=1S/C16H18FN5O3/c17-12-3-10(15-11(4-12)7-24-9-25-15)5-18-16(23)21-13-1-2-14-19-8-20-22(14)6-13/h3-4,8,13H,1-2,5-7,9H2,(H2,18,21,23)/t13-/m1/s1
InChIKeyBYBHEQDSZXXMNK-CYBMUJFWSA-N
XLogP1.10
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 124606630) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is O=C(NCc1cc(F)cc2c1OCOC2)N[C@@H]1CCc2ncnn2C1.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is BYBHEQDSZXXMNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FN5O3/c17-12-3-10(15-11(4-12)7-24-9-25-15)5-18-16(23)21-13-1-2-14-19-8-20-22(14)6-13/h3-4,8,13H,1-2,5-7,9H2,(H2,18,21,23)/t13-/m1/s1.
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 347.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 124606630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).