9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C36H43FN4O3 — CID 16722465

IUPAC9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCCN(CC)CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2N1
InChIInChI=1S/C36H43FN4O3/c1-3-40(4-2)19-15-26-16-20-41-33-21-25(36(42)43)9-11-30(33)34(28-7-5-6-8-31(28)37)35(41)29-12-10-27(22-32(29)39-26)44-23-24-13-17-38-18-14-24/h9-14,17-18,21-22,26,28,31,39H,3-8,15-16,19-20,23H2,1-2H3,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyNBVUIBCTOALCHT-ZFHIVFBUSA-N
MW598.76 g/mol
LogP7.89
Rot. Bonds10

About 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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 16722465) has the molecular formula C36H43FN4O3 and a molecular weight of 598.76 g/mol. Its IUPAC name is 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID16722465
Molecular FormulaC36H43FN4O3
Molecular Weight598.76 g/mol
Exact Mass598.33
IUPAC Name9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCCN(CC)CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2N1
InChIInChI=1S/C36H43FN4O3/c1-3-40(4-2)19-15-26-16-20-41-33-21-25(36(42)43)9-11-30(33)34(28-7-5-6-8-31(28)37)35(41)29-12-10-27(22-32(29)39-26)44-23-24-13-17-38-18-14-24/h9-14,17-18,21-22,26,28,31,39H,3-8,15-16,19-20,23H2,1-2H3,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyNBVUIBCTOALCHT-ZFHIVFBUSA-N
XLogP7.89
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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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Related Compounds

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CID 50994445
14-Cyclohexyl-7-{[3-(dimethylamino)propyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722465) is 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CCN(CC)CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2N1.
What is the InChIKey of 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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 NBVUIBCTOALCHT-ZFHIVFBUSA-N. The full InChI is InChI=1S/C36H43FN4O3/c1-3-40(4-2)19-15-26-16-20-41-33-21-25(36(42)43)9-11-30(33)34(28-7-5-6-8-31(28)37)35(41)29-12-10-27(22-32(29)39-26)44-23-24-13-17-38-18-14-24/h9-14,17-18,21-22,26,28,31,39H,3-8,15-16,19-20,23H2,1-2H3,(H,42,43)/t26?,28?,31-/m0/s1.
What are the key properties of 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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 598.76 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-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 16722465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).