10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate

C31H34FNO4 — CID 58244773

IUPAC10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C31H34FNO4/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5/h11-16,19H,6-10,17H2,1-5H3
InChIKeyIISCTVYBLDHRHF-UHFFFAOYSA-N
MW503.61 g/mol
LogP7.41
Rot. Bonds3

About 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate

10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (PubChem CID 58244773) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
PubChem CID58244773
Molecular FormulaC31H34FNO4
Molecular Weight503.61 g/mol
Exact Mass503.25
IUPAC Name10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C31H34FNO4/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5/h11-16,19H,6-10,17H2,1-5H3
InChIKeyIISCTVYBLDHRHF-UHFFFAOYSA-N
XLogP7.41
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The IUPAC name of 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (CID 58244773) is 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate.
What is the SMILES notation for 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The canonical SMILES for 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is COC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The InChIKey is IISCTVYBLDHRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5/h11-16,19H,6-10,17H2,1-5H3.
What are the key properties of 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate has a molecular weight of 503.61 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is sourced from PubChem (CID 58244773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).