5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C28H33ClFN3O2 — CID 68933331

IUPAC5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Cl)cc2C1
InChIInChI=1S/C28H33ClFN3O2/c1-31(2)11-12-32-13-14-33-25-16-18(28(34)35)7-9-23(25)26(22-5-3-4-6-24(22)30)27(33)21-10-8-20(29)15-19(21)17-32/h7-10,15-16,22,24H,3-6,11-14,17H2,1-2H3,(H,34,35)/t22-,24-/m1/s1
InChIKeyVQJGBXZNZRJGSA-ISKFKSNPSA-N
MW498.04 g/mol
LogP6.03
Rot. Bonds5

About 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 68933331) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID68933331
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Cl)cc2C1
InChIInChI=1S/C28H33ClFN3O2/c1-31(2)11-12-32-13-14-33-25-16-18(28(34)35)7-9-23(25)26(22-5-3-4-6-24(22)30)27(33)21-10-8-20(29)15-19(21)17-32/h7-10,15-16,22,24H,3-6,11-14,17H2,1-2H3,(H,34,35)/t22-,24-/m1/s1
InChIKeyVQJGBXZNZRJGSA-ISKFKSNPSA-N
XLogP6.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 68933331) is 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Cl)cc2C1.
What is the InChIKey of 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is VQJGBXZNZRJGSA-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-31(2)11-12-32-13-14-33-25-16-18(28(34)35)7-9-23(25)26(22-5-3-4-6-24(22)30)27(33)21-10-8-20(29)15-19(21)17-32/h7-10,15-16,22,24H,3-6,11-14,17H2,1-2H3,(H,34,35)/t22-,24-/m1/s1.
What are the key properties of 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 498.04 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 68933331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).