(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride

C17H17Cl2NO — CID 163335309

IUPAC(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
SMILESCl.[2H][13C]([2H])([2H])N1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
InChIInChI=1S/C17H16ClNO.ClH/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;/h2-8,14-15H,9-10H2,1H3;1H/t14-,15-;/m0./s1/i1+1D3;
InChIKeyFNJQDKSEIVVULU-XSYCCUFUSA-N
MW326.25 g/mol
LogP4.68
Rot. Bonds1

About (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride

(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride (PubChem CID 163335309) has the molecular formula C17H17Cl2NO and a molecular weight of 326.25 g/mol. Its IUPAC name is (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride.

Molecular Properties

Compound Name(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
PubChem CID163335309
Molecular FormulaC17H17Cl2NO
Molecular Weight326.25 g/mol
Exact Mass325.09
IUPAC Name(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
SMILESCl.[2H][13C]([2H])([2H])N1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
InChIInChI=1S/C17H16ClNO.ClH/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;/h2-8,14-15H,9-10H2,1H3;1H/t14-,15-;/m0./s1/i1+1D3;
InChIKeyFNJQDKSEIVVULU-XSYCCUFUSA-N
XLogP4.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride?
The IUPAC name of (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride (CID 163335309) is (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride.
What is the SMILES notation for (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride?
The canonical SMILES for (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride is Cl.[2H][13C]([2H])([2H])N1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.
What is the InChIKey of (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride?
The InChIKey is FNJQDKSEIVVULU-XSYCCUFUSA-N. The full InChI is InChI=1S/C17H16ClNO.ClH/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;/h2-8,14-15H,9-10H2,1H3;1H/t14-,15-;/m0./s1/i1+1D3;.
What are the key properties of (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride?
(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride has a molecular weight of 326.25 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride is sourced from PubChem (CID 163335309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).