(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C18H19ClF2N2O2 — CID 171710182

IUPAC(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1cc(F)c(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(F)c1.Cl
InChIInChI=1S/C18H18F2N2O2.ClH/c1-24-13-5-14(19)18(15(20)6-13)11-3-16-12-2-10(7-21-8-12)9-22(16)17(23)4-11;/h3-6,10,12,21H,2,7-9H2,1H3;1H/t10-,12+;/m0./s1
InChIKeyIAQKWOSCFMGNAS-XOZOLZJESA-N
MW368.81 g/mol
LogP2.93
Rot. Bonds2

About (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171710182) has the molecular formula C18H19ClF2N2O2 and a molecular weight of 368.81 g/mol. Its IUPAC name is (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171710182
Molecular FormulaC18H19ClF2N2O2
Molecular Weight368.81 g/mol
Exact Mass368.11
IUPAC Name(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1cc(F)c(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(F)c1.Cl
InChIInChI=1S/C18H18F2N2O2.ClH/c1-24-13-5-14(19)18(15(20)6-13)11-3-16-12-2-10(7-21-8-12)9-22(16)17(23)4-11;/h3-6,10,12,21H,2,7-9H2,1H3;1H/t10-,12+;/m0./s1
InChIKeyIAQKWOSCFMGNAS-XOZOLZJESA-N
XLogP2.93
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-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)-11-acetyl-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501703
(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
(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-(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-(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
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(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-(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-(fluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264022
(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 160683879
(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-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264048

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (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) is (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is COc1cc(F)c(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(F)c1.Cl.
What is the InChIKey of (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is IAQKWOSCFMGNAS-XOZOLZJESA-N. The full InChI is InChI=1S/C18H18F2N2O2.ClH/c1-24-13-5-14(19)18(15(20)6-13)11-3-16-12-2-10(7-21-8-12)9-22(16)17(23)4-11;/h3-6,10,12,21H,2,7-9H2,1H3;1H/t10-,12+;/m0./s1.
What are the key properties of (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 368.81 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171710182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).