3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid

C36H33FN4O4 — CID 25268838

IUPAC3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2n1)C(C(=O)N1CCOCC1)Cc1c-3ccc2nc(-c3ccccc3F)ccc12
InChIInChI=1S/C36H33FN4O4/c37-27-9-5-4-8-24(27)29-13-10-22-26-20-31(35(42)40-16-18-45-19-17-40)41-33(23(26)11-14-28(22)38-29)32(21-6-2-1-3-7-21)25-12-15-30(36(43)44)39-34(25)41/h4-5,8-15,21,31H,1-3,6-7,16-20H2,(H,43,44)
InChIKeyCPBDFZHFMYEYHF-UHFFFAOYSA-N
MW604.68 g/mol
LogP6.76
Rot. Bonds4

About 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid

3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid (PubChem CID 25268838) has the molecular formula C36H33FN4O4 and a molecular weight of 604.68 g/mol. Its IUPAC name is 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
PubChem CID25268838
Molecular FormulaC36H33FN4O4
Molecular Weight604.68 g/mol
Exact Mass604.25
IUPAC Name3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2n1)C(C(=O)N1CCOCC1)Cc1c-3ccc2nc(-c3ccccc3F)ccc12
InChIInChI=1S/C36H33FN4O4/c37-27-9-5-4-8-24(27)29-13-10-22-26-20-31(35(42)40-16-18-45-19-17-40)41-33(23(26)11-14-28(22)38-29)32(21-6-2-1-3-7-21)25-12-15-30(36(43)44)39-34(25)41/h4-5,8-15,21,31H,1-3,6-7,16-20H2,(H,43,44)
InChIKeyCPBDFZHFMYEYHF-UHFFFAOYSA-N
XLogP6.76
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid with MolForge

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Related Compounds

5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxylic acid
CID 123133235
1-Cyclohexyl-2-[2-(4-morpholinophenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276049
3-Cyclohexyl-2-[2-(2-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11577914
3-Cyclohexyl-2-[2-(4-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11692822
3-Cyclohexyl-2-[2-(2,6-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710235
3-Cyclohexyl-2-[2-(3,4-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710261
3-Cyclohexyl-2-[2-(3-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710264
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-[2-(2-trifluoromethyl-phenyl)-quinolin-6-yl]-1H-indole-6-carboxylic acid
CID 58710281
12-Cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid
CID 59664875
3-Cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine
CID 143615736
18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
CID 143615820
benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid
CID 156504770

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid (CID 25268838) is 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2n1)C(C(=O)N1CCOCC1)Cc1c-3ccc2nc(-c3ccccc3F)ccc12.
What is the InChIKey of 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The InChIKey is CPBDFZHFMYEYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O4/c37-27-9-5-4-8-24(27)29-13-10-22-26-20-31(35(42)40-16-18-45-19-17-40)41-33(23(26)11-14-28(22)38-29)32(21-6-2-1-3-7-21)25-12-15-30(36(43)44)39-34(25)41/h4-5,8-15,21,31H,1-3,6-7,16-20H2,(H,43,44).
What are the key properties of 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid has a molecular weight of 604.68 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(2-fluorophenyl)-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid is sourced from PubChem (CID 25268838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).