(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine

C18H21N3 — CID 134843097

IUPAC(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine
SMILESCN1c2ccccc2CN(C)N2CCc3ccccc3[C@H]12
InChIInChI=1S/C18H21N3/c1-19-13-15-8-4-6-10-17(15)20(2)18-16-9-5-3-7-14(16)11-12-21(18)19/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1
InChIKeyPIQPROJHKNFZIT-GOSISDBHSA-N
MW279.39 g/mol
LogP3.04
Rot. Bonds

About (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine

(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine (PubChem CID 134843097) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine.

Molecular Properties

Compound Name(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine
PubChem CID134843097
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine
SMILESCN1c2ccccc2CN(C)N2CCc3ccccc3[C@H]12
InChIInChI=1S/C18H21N3/c1-19-13-15-8-4-6-10-17(15)20(2)18-16-9-5-3-7-14(16)11-12-21(18)19/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1
InChIKeyPIQPROJHKNFZIT-GOSISDBHSA-N
XLogP3.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine?
The IUPAC name of (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine (CID 134843097) is (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine.
What is the SMILES notation for (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine?
The canonical SMILES for (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine is CN1c2ccccc2CN(C)N2CCc3ccccc3[C@H]12.
What is the InChIKey of (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine?
The InChIKey is PIQPROJHKNFZIT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3/c1-19-13-15-8-4-6-10-17(15)20(2)18-16-9-5-3-7-14(16)11-12-21(18)19/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1.
What are the key properties of (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine?
(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine has a molecular weight of 279.39 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine is sourced from PubChem (CID 134843097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).