tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C36H38F3N3O5 — CID 59133935

IUPACtert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C36H38F3N3O5/c1-35(2,3)47-33(43)21-12-14-26-27(18-21)42-19-23(30-29(34(44)46-6)32(36(37,38)39)40-41(30)4)16-22-17-24(45-5)13-15-25(22)31(42)28(26)20-10-8-7-9-11-20/h12-18,20H,7-11,19H2,1-6H3
InChIKeyDVOURNSDTUALLG-UHFFFAOYSA-N
MW649.71 g/mol
LogP8.41
Rot. Bonds5

About tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 59133935) has the molecular formula C36H38F3N3O5 and a molecular weight of 649.71 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID59133935
Molecular FormulaC36H38F3N3O5
Molecular Weight649.71 g/mol
Exact Mass649.28
IUPAC Nametert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C36H38F3N3O5/c1-35(2,3)47-33(43)21-12-14-26-27(18-21)42-19-23(30-29(34(44)46-6)32(36(37,38)39)40-41(30)4)16-22-17-24(45-5)13-15-25(22)31(42)28(26)20-10-8-7-9-11-20/h12-18,20H,7-11,19H2,1-6H3
InChIKeyDVOURNSDTUALLG-UHFFFAOYSA-N
XLogP8.41
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 59133935) is tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is DVOURNSDTUALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O5/c1-35(2,3)47-33(43)21-12-14-26-27(18-21)42-19-23(30-29(34(44)46-6)32(36(37,38)39)40-41(30)4)16-22-17-24(45-5)13-15-25(22)31(42)28(26)20-10-8-7-9-11-20/h12-18,20H,7-11,19H2,1-6H3.
What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 649.71 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 59133935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).