[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone

C22H16FN5O4 — CID 26762011

IUPAC[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H16FN5O4/c23-14-4-1-12(2-5-14)22(29)28-9-16-15(24-10-25-16)8-17(28)21-26-20(27-32-21)13-3-6-18-19(7-13)31-11-30-18/h1-7,10,17H,8-9,11H2,(H,24,25)/t17-/m0/s1
InChIKeyUQQAWIIAIWZGFW-KRWDZBQOSA-N
MW433.40 g/mol
LogP3.27
Rot. Bonds3

About [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone

[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 26762011) has the molecular formula C22H16FN5O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone
PubChem CID26762011
Molecular FormulaC22H16FN5O4
Molecular Weight433.40 g/mol
Exact Mass433.12
IUPAC Name[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H16FN5O4/c23-14-4-1-12(2-5-14)22(29)28-9-16-15(24-10-25-16)8-17(28)21-26-20(27-32-21)13-3-6-18-19(7-13)31-11-30-18/h1-7,10,17H,8-9,11H2,(H,24,25)/t17-/m0/s1
InChIKeyUQQAWIIAIWZGFW-KRWDZBQOSA-N
XLogP3.27
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone (CID 26762011) is [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is UQQAWIIAIWZGFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16FN5O4/c23-14-4-1-12(2-5-14)22(29)28-9-16-15(24-10-25-16)8-17(28)21-26-20(27-32-21)13-3-6-18-19(7-13)31-11-30-18/h1-7,10,17H,8-9,11H2,(H,24,25)/t17-/m0/s1.
What are the key properties of [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
[(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 433.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 26762011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).