(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C14H19ClN2 — CID 71721524

IUPAC(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC(C)N1C[C@@H]2CNCCc3ccc(Cl)c1c32
InChIInChI=1S/C14H19ClN2/c1-9(2)17-8-11-7-16-6-5-10-3-4-12(15)14(17)13(10)11/h3-4,9,11,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyXJSXVSGAZPLMMK-NSHDSACASA-N
MW250.77 g/mol
LogP2.80
Rot. Bonds1

About (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 71721524) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID71721524
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC(C)N1C[C@@H]2CNCCc3ccc(Cl)c1c32
InChIInChI=1S/C14H19ClN2/c1-9(2)17-8-11-7-16-6-5-10-3-4-12(15)14(17)13(10)11/h3-4,9,11,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyXJSXVSGAZPLMMK-NSHDSACASA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 71721524) is (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC(C)N1C[C@@H]2CNCCc3ccc(Cl)c1c32.
What is the InChIKey of (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is XJSXVSGAZPLMMK-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN2/c1-9(2)17-8-11-7-16-6-5-10-3-4-12(15)14(17)13(10)11/h3-4,9,11,16H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
(1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 250.77 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-chloro-3-propan-2-yl-3,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 71721524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).