tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

C78H87F3N6O14 — CID 159066958

IUPACtert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H47N3O6.C36H39N3O6.C2HF3O2/c1-6-48-39(45)33-23-41-43(29-16-18-47-19-17-29)36(33)28-20-27-21-30(46-5)13-15-31(27)37-35(25-10-8-7-9-11-25)32-14-12-26(22-34(32)42(37)24-28)38(44)49-40(2,3)4;1-3-45-36(42)30-20-37-39(26-13-15-44-16-14-26)33(30)25-17-24-18-27(43-2)10-12-28(24)34-32(22-7-5-4-6-8-22)29-11-9-23(35(40)41)19-31(29)38(34)21-25;3-2(4,5)1(6)7/h12-15,20-23,25,29H,6-11,16-19,24H2,1-5H3;9-12,17-20,22,26H,3-8,13-16,21H2,1-2H3,(H,40,41);(H,6,7)
InChIKeyDVSLGVOTOMIZIN-UHFFFAOYSA-N
MW1389.58 g/mol
LogP16.57
Rot. Bonds14

About tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159066958) has the molecular formula C78H87F3N6O14 and a molecular weight of 1389.58 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159066958
Molecular FormulaC78H87F3N6O14
Molecular Weight1389.58 g/mol
Exact Mass1388.62
IUPAC Nametert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H47N3O6.C36H39N3O6.C2HF3O2/c1-6-48-39(45)33-23-41-43(29-16-18-47-19-17-29)36(33)28-20-27-21-30(46-5)13-15-31(27)37-35(25-10-8-7-9-11-25)32-14-12-26(22-34(32)42(37)24-28)38(44)49-40(2,3)4;1-3-45-36(42)30-20-37-39(26-13-15-44-16-14-26)33(30)25-17-24-18-27(43-2)10-12-28(24)34-32(22-7-5-4-6-8-22)29-11-9-23(35(40)41)19-31(29)38(34)21-25;3-2(4,5)1(6)7/h12-15,20-23,25,29H,6-11,16-19,24H2,1-5H3;9-12,17-20,22,26H,3-8,13-16,21H2,1-2H3,(H,40,41);(H,6,7)
InChIKeyDVSLGVOTOMIZIN-UHFFFAOYSA-N
XLogP16.57
TPSA235.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.58
LogP ≤ 516.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211756
13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893950
1-Methyl-6-[2-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]indole-3-carboxylic acid
CID 57443245
13-cyclohexyl-6-[4-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 57616017
13-cyclohexyl-6-[4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 57948791
13-cyclohexyl-3-methoxy-6-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 57948809
5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 59133825
tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133903
13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 59133916
ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
CID 59133931
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133935
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159066958) is tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is CCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DVSLGVOTOMIZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O6.C36H39N3O6.C2HF3O2/c1-6-48-39(45)33-23-41-43(29-16-18-47-19-17-29)36(33)28-20-27-21-30(46-5)13-15-31(27)37-35(25-10-8-7-9-11-25)32-14-12-26(22-34(32)42(37)24-28)38(44)49-40(2,3)4;1-3-45-36(42)30-20-37-39(26-13-15-44-16-14-26)33(30)25-17-24-18-27(43-2)10-12-28(24)34-32(22-7-5-4-6-8-22)29-11-9-23(35(40)41)19-31(29)38(34)21-25;3-2(4,5)1(6)7/h12-15,20-23,25,29H,6-11,16-19,24H2,1-5H3;9-12,17-20,22,26H,3-8,13-16,21H2,1-2H3,(H,40,41);(H,6,7).
What are the key properties of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1389.58 g/mol, XLogP of 16.57, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-6-[4-ethoxycarbonyl-1-(oxan-4-yl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159066958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).