4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile

C14H15FN2O — CID 124678225

IUPAC4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCO[C@@H]3CCC[C@H]32)c(F)c1
InChIInChI=1S/C14H15FN2O/c15-11-8-10(9-16)4-5-12(11)17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2/t13-,14-/m1/s1
InChIKeyQPOGCPQMQXVMQL-ZIAGYGMSSA-N
MW246.28 g/mol
LogP2.46
Rot. Bonds1

About 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile

4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile (PubChem CID 124678225) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
PubChem CID124678225
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCO[C@@H]3CCC[C@H]32)c(F)c1
InChIInChI=1S/C14H15FN2O/c15-11-8-10(9-16)4-5-12(11)17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2/t13-,14-/m1/s1
InChIKeyQPOGCPQMQXVMQL-ZIAGYGMSSA-N
XLogP2.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile (CID 124678225) is 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCO[C@@H]3CCC[C@H]32)c(F)c1.
What is the InChIKey of 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile?
The InChIKey is QPOGCPQMQXVMQL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-11-8-10(9-16)4-5-12(11)17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2/t13-,14-/m1/s1.
What are the key properties of 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile?
4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile has a molecular weight of 246.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 124678225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).