6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide

C16H13FN4O3 — CID 166340168

IUPAC6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1CCOc2ccc(O)cc21)c1cc2n[nH]nc2cc1F
InChIInChI=1S/C16H13FN4O3/c17-11-7-14-13(19-21-20-14)6-9(11)16(23)18-12-3-4-24-15-2-1-8(22)5-10(12)15/h1-2,5-7,12,22H,3-4H2,(H,18,23)(H,19,20,21)/t12-/m1/s1
InChIKeyXUHTXVHKJUTGNK-GFCCVEGCSA-N
MW328.30 g/mol
LogP2.06
Rot. Bonds2

About 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide

6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 166340168) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide
PubChem CID166340168
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1CCOc2ccc(O)cc21)c1cc2n[nH]nc2cc1F
InChIInChI=1S/C16H13FN4O3/c17-11-7-14-13(19-21-20-14)6-9(11)16(23)18-12-3-4-24-15-2-1-8(22)5-10(12)15/h1-2,5-7,12,22H,3-4H2,(H,18,23)(H,19,20,21)/t12-/m1/s1
InChIKeyXUHTXVHKJUTGNK-GFCCVEGCSA-N
XLogP2.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide (CID 166340168) is 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide is O=C(N[C@@H]1CCOc2ccc(O)cc21)c1cc2n[nH]nc2cc1F.
What is the InChIKey of 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is XUHTXVHKJUTGNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13FN4O3/c17-11-7-14-13(19-21-20-14)6-9(11)16(23)18-12-3-4-24-15-2-1-8(22)5-10(12)15/h1-2,5-7,12,22H,3-4H2,(H,18,23)(H,19,20,21)/t12-/m1/s1.
What are the key properties of 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide?
6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 328.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 166340168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).