3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

C34H32FN3O2 — CID 25269188

IUPAC3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3ccccc3F)ccc12
InChIInChI=1S/C34H32FN3O2/c35-27-11-5-4-10-23(27)28-16-14-24-29(37-28)17-15-26-32(24)36-18-6-7-19-38-30-20-22(34(39)40)12-13-25(30)31(33(26)38)21-8-2-1-3-9-21/h4-5,10-17,20-21,36H,1-3,6-9,18-19H2,(H,39,40)
InChIKeyHQTZUNCHLUGBNQ-UHFFFAOYSA-N
MW533.65 g/mol
LogP8.61
Rot. Bonds3

About 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (PubChem CID 25269188) has the molecular formula C34H32FN3O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
PubChem CID25269188
Molecular FormulaC34H32FN3O2
Molecular Weight533.65 g/mol
Exact Mass533.25
IUPAC Name3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3ccccc3F)ccc12
InChIInChI=1S/C34H32FN3O2/c35-27-11-5-4-10-23(27)28-16-14-24-29(37-28)17-15-26-32(24)36-18-6-7-19-38-30-20-22(34(39)40)12-13-25(30)31(33(26)38)21-8-2-1-3-9-21/h4-5,10-17,20-21,36H,1-3,6-9,18-19H2,(H,39,40)
InChIKeyHQTZUNCHLUGBNQ-UHFFFAOYSA-N
XLogP8.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid with MolForge

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Related Compounds

20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25266360
18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59665006
3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
CID 143615929
3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615913
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957
3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
CID 59664839
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920
3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (CID 25269188) is 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3ccccc3F)ccc12.
What is the InChIKey of 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The InChIKey is HQTZUNCHLUGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O2/c35-27-11-5-4-10-23(27)28-16-14-24-29(37-28)17-15-26-32(24)36-18-6-7-19-38-30-20-22(34(39)40)12-13-25(30)31(33(26)38)21-8-2-1-3-9-21/h4-5,10-17,20-21,36H,1-3,6-9,18-19H2,(H,39,40).
What are the key properties of 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 8.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is sourced from PubChem (CID 25269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).