9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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

C30H38FN3O3 — CID 68935017

IUPAC9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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
SMILESCCOc1ccc2c(c1)CN(CCN(C)C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C30H38FN3O3/c1-4-37-22-10-12-23-21(17-22)19-33(14-13-32(2)3)15-16-34-27-18-20(30(35)36)9-11-25(27)28(29(23)34)24-7-5-6-8-26(24)31/h9-12,17-18,24,26H,4-8,13-16,19H2,1-3H3,(H,35,36)/t24-,26-/m0/s1
InChIKeyYDHCMNQHSXLJIT-AHWVRZQESA-N
MW507.65 g/mol
LogP5.78
Rot. Bonds7

About 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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

9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 68935017) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 Name9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 CID68935017
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Name9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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
SMILESCCOc1ccc2c(c1)CN(CCN(C)C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C30H38FN3O3/c1-4-37-22-10-12-23-21(17-22)19-33(14-13-32(2)3)15-16-34-27-18-20(30(35)36)9-11-25(27)28(29(23)34)24-7-5-6-8-26(24)31/h9-12,17-18,24,26H,4-8,13-16,19H2,1-3H3,(H,35,36)/t24-,26-/m0/s1
InChIKeyYDHCMNQHSXLJIT-AHWVRZQESA-N
XLogP5.78
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 68935017) is 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 CCOc1ccc2c(c1)CN(CCN(C)C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21.
What is the InChIKey of 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 YDHCMNQHSXLJIT-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-4-37-22-10-12-23-21(17-22)19-33(14-13-32(2)3)15-16-34-27-18-20(30(35)36)9-11-25(27)28(29(23)34)24-7-5-6-8-26(24)31/h9-12,17-18,24,26H,4-8,13-16,19H2,1-3H3,(H,35,36)/t24-,26-/m0/s1.
What are the key properties of 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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?
9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 507.65 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-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 68935017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).