(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C20H22ClN3O2 — CID 171713344

IUPAC(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCN1Cc2cc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)ccc2C1=O.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-22-11-16-5-13(2-3-17(16)20(22)25)14-6-18-15-4-12(8-21-9-15)10-23(18)19(24)7-14;/h2-3,5-7,12,15,21H,4,8-11H2,1H3;1H/t12-,15+;/m0./s1
InChIKeyWWTHGVMCBFFNSQ-SBKWZQTDSA-N
MW371.87 g/mol
LogP2.23
Rot. Bonds1

About (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171713344) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171713344
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCN1Cc2cc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)ccc2C1=O.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-22-11-16-5-13(2-3-17(16)20(22)25)14-6-18-15-4-12(8-21-9-15)10-23(18)19(24)7-14;/h2-3,5-7,12,15,21H,4,8-11H2,1H3;1H/t12-,15+;/m0./s1
InChIKeyWWTHGVMCBFFNSQ-SBKWZQTDSA-N
XLogP2.23
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride with MolForge

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Related Compounds

(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171325564
(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644698
(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710182
(1R,9S)-4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500864
(1R,9S)-4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171708734
(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709332
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171325981
(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166613524
(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166620060
(1R,9S)-4-(aminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264046

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171713344) is (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is CN1Cc2cc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)ccc2C1=O.Cl.
What is the InChIKey of (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is WWTHGVMCBFFNSQ-SBKWZQTDSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-22-11-16-5-13(2-3-17(16)20(22)25)14-6-18-15-4-12(8-21-9-15)10-23(18)19(24)7-14;/h2-3,5-7,12,15,21H,4,8-11H2,1H3;1H/t12-,15+;/m0./s1.
What are the key properties of (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171713344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).