9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H24ClNO8 — CID 78077098

IUPAC9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H16ClNO.C6H8O7/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-8,14-15H,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDXWQAFGHJZEIQ-UHFFFAOYSA-N
MW477.90 g/mol
LogP3.01
Rot. Bonds5

About 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid

9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 78077098) has the molecular formula C23H24ClNO8 and a molecular weight of 477.90 g/mol. Its IUPAC name is 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID78077098
Molecular FormulaC23H24ClNO8
Molecular Weight477.90 g/mol
Exact Mass477.12
IUPAC Name9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H16ClNO.C6H8O7/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-8,14-15H,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDXWQAFGHJZEIQ-UHFFFAOYSA-N
XLogP3.01
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 78077098) is 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UDXWQAFGHJZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO.C6H8O7/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-8,14-15H,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid?
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 477.90 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 78077098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).