7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

C72H83F3N6O10 — CID 126686622

IUPAC7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)C(C(C)(C)C)n1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H45N3O4.C33H37N3O4.C2HF3O2/c1-37(2,3)34-30(35(41)39-25-12-13-26(39)21-38(4)20-25)18-24-17-27(44-5)14-16-28(24)33-32(22-9-7-6-8-10-22)29-15-11-23(36(42)43)19-31(29)40(33)34;1-34-18-24-9-10-25(19-34)36(24)32(37)23-14-22-15-26(40-2)11-13-27(22)31-30(20-6-4-3-5-7-20)28-12-8-21(33(38)39)16-29(28)35(31)17-23;3-2(4,5)1(6)7/h11,14-19,22,25-26,34H,6-10,12-13,20-21H2,1-5H3,(H,42,43);8,11-16,20,24-25H,3-7,9-10,17-19H2,1-2H3,(H,38,39);(H,6,7)
InChIKeyMAAUQEWAWWQJGO-UHFFFAOYSA-N
MW1249.48 g/mol
LogP13.75
Rot. Bonds8

About 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 126686622) has the molecular formula C72H83F3N6O10 and a molecular weight of 1249.48 g/mol. Its IUPAC name is 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID126686622
Molecular FormulaC72H83F3N6O10
Molecular Weight1249.48 g/mol
Exact Mass1248.61
IUPAC Name7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)C(C(C)(C)C)n1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H45N3O4.C33H37N3O4.C2HF3O2/c1-37(2,3)34-30(35(41)39-25-12-13-26(39)21-38(4)20-25)18-24-17-27(44-5)14-16-28(24)33-32(22-9-7-6-8-10-22)29-15-11-23(36(42)43)19-31(29)40(33)34;1-34-18-24-9-10-25(19-34)36(24)32(37)23-14-22-15-26(40-2)11-13-27(22)31-30(20-6-4-3-5-7-20)28-12-8-21(33(38)39)16-29(28)35(31)17-23;3-2(4,5)1(6)7/h11,14-19,22,25-26,34H,6-10,12-13,20-21H2,1-5H3,(H,42,43);8,11-16,20,24-25H,3-7,9-10,17-19H2,1-2H3,(H,38,39);(H,6,7)
InChIKeyMAAUQEWAWWQJGO-UHFFFAOYSA-N
XLogP13.75
TPSA187.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.48
LogP ≤ 513.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (CID 126686622) is 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)C(C(C)(C)C)n1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MAAUQEWAWWQJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O4.C33H37N3O4.C2HF3O2/c1-37(2,3)34-30(35(41)39-25-12-13-26(39)21-38(4)20-25)18-24-17-27(44-5)14-16-28(24)33-32(22-9-7-6-8-10-22)29-15-11-23(36(42)43)19-31(29)40(33)34;1-34-18-24-9-10-25(19-34)36(24)32(37)23-14-22-15-26(40-2)11-13-27(22)31-30(20-6-4-3-5-7-20)28-12-8-21(33(38)39)16-29(28)35(31)17-23;3-2(4,5)1(6)7/h11,14-19,22,25-26,34H,6-10,12-13,20-21H2,1-5H3,(H,42,43);8,11-16,20,24-25H,3-7,9-10,17-19H2,1-2H3,(H,38,39);(H,6,7).
What are the key properties of 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1249.48 g/mol, XLogP of 13.75, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126686622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).