3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile

C21H18FN3O — CID 91455748

IUPAC3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C21H18FN3O/c22-17-10-14(13-23)9-16(11-17)15-6-7-20-19(12-15)25-21(26-20)18-5-3-1-2-4-8-24-18/h2,4-5,8-11,15H,1,3,6-7,12H2/b4-2?,18-5?,24-8-
InChIKeyDMJQTSKVEKOXTR-UDUKSDALSA-N
MW347.39 g/mol
LogP4.72
Rot. Bonds2

About 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile

3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile (PubChem CID 91455748) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile
PubChem CID91455748
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C21H18FN3O/c22-17-10-14(13-23)9-16(11-17)15-6-7-20-19(12-15)25-21(26-20)18-5-3-1-2-4-8-24-18/h2,4-5,8-11,15H,1,3,6-7,12H2/b4-2?,18-5?,24-8-
InChIKeyDMJQTSKVEKOXTR-UDUKSDALSA-N
XLogP4.72
TPSA62.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile (CID 91455748) is 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(C2CCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1.
What is the InChIKey of 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is DMJQTSKVEKOXTR-UDUKSDALSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-17-10-14(13-23)9-16(11-17)15-6-7-20-19(12-15)25-21(26-20)18-5-3-1-2-4-8-24-18/h2,4-5,8-11,15H,1,3,6-7,12H2/b4-2?,18-5?,24-8-.
What are the key properties of 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile?
3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile has a molecular weight of 347.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dihydroazocin-2-yl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 91455748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).