(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H15ClN2O4 — CID 95182861

IUPAC(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H15ClN2O4/c1-18-8-13(12-6-10(19)2-4-14(12)25-18)20-17(22)21(18)11-3-5-15-16(7-11)24-9-23-15/h2-7,13H,8-9H2,1H3,(H,20,22)/t13-,18-/m1/s1
InChIKeyLHNBMYAXVXYBSM-FZKQIMNGSA-N
MW358.78 g/mol
LogP3.84
Rot. Bonds1

About (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 95182861) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID95182861
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H15ClN2O4/c1-18-8-13(12-6-10(19)2-4-14(12)25-18)20-17(22)21(18)11-3-5-15-16(7-11)24-9-23-15/h2-7,13H,8-9H2,1H3,(H,20,22)/t13-,18-/m1/s1
InChIKeyLHNBMYAXVXYBSM-FZKQIMNGSA-N
XLogP3.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
(1R,9S)-4-chloro-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168181
(1S,9S)-4-chloro-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83273845
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98148738
(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 2054136
10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246
4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 3598319
(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one
CID 95796673
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183485

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 95182861) is (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1cc(Cl)ccc1O2.
What is the InChIKey of (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is LHNBMYAXVXYBSM-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-18-8-13(12-6-10(19)2-4-14(12)25-18)20-17(22)21(18)11-3-5-15-16(7-11)24-9-23-15/h2-7,13H,8-9H2,1H3,(H,20,22)/t13-,18-/m1/s1.
What are the key properties of (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 358.78 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 95182861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).