(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C13H17ClFN3O — CID 167173577

IUPAC(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCCN1CCN2c3ncc(Cl)c(F)c3OCC[C@@H]2C1
InChIInChI=1S/C13H17ClFN3O/c1-2-17-4-5-18-9(8-17)3-6-19-12-11(15)10(14)7-16-13(12)18/h7,9H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyKNEAGVBECNVAGD-SECBINFHSA-N
MW285.75 g/mol
LogP2.17
Rot. Bonds1

About (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 167173577) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID167173577
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCCN1CCN2c3ncc(Cl)c(F)c3OCC[C@@H]2C1
InChIInChI=1S/C13H17ClFN3O/c1-2-17-4-5-18-9(8-17)3-6-19-12-11(15)10(14)7-16-13(12)18/h7,9H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyKNEAGVBECNVAGD-SECBINFHSA-N
XLogP2.17
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 167173577) is (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CCN1CCN2c3ncc(Cl)c(F)c3OCC[C@@H]2C1.
What is the InChIKey of (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is KNEAGVBECNVAGD-SECBINFHSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-2-17-4-5-18-9(8-17)3-6-19-12-11(15)10(14)7-16-13(12)18/h7,9H,2-6,8H2,1H3/t9-/m1/s1.
What are the key properties of (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 285.75 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 167173577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).