(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C14H20ClN3O — CID 167172736

IUPAC(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIInChI=1S/C14H20ClN3O/c1-10(2)17-4-5-18-12(9-17)3-6-19-13-7-11(15)8-16-14(13)18/h7-8,10,12H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyKIKAFTBUHBRDLL-LBPRGKRZSA-N
MW281.79 g/mol
LogP2.42
Rot. Bonds1

About (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 167172736) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID167172736
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIInChI=1S/C14H20ClN3O/c1-10(2)17-4-5-18-12(9-17)3-6-19-13-7-11(15)8-16-14(13)18/h7-8,10,12H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyKIKAFTBUHBRDLL-LBPRGKRZSA-N
XLogP2.42
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 167172736) is (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is CC(C)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1.
What is the InChIKey of (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is KIKAFTBUHBRDLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10(2)17-4-5-18-12(9-17)3-6-19-13-7-11(15)8-16-14(13)18/h7-8,10,12H,3-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 281.79 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 167172736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).