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

C30H32FNO4 — CID 58244777

IUPAC10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)19-10-12-24-25(16-19)32-17-21(28(33)35-4)14-20-15-22(31)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18/h10-16,18H,5-9,17H2,1-4H3
InChIKeyPGWOIUNHWRTBNQ-UHFFFAOYSA-N
MW489.59 g/mol
LogP7.02
Rot. Bonds3

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

10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (PubChem CID 58244777) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
PubChem CID58244777
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)19-10-12-24-25(16-19)32-17-21(28(33)35-4)14-20-15-22(31)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18/h10-16,18H,5-9,17H2,1-4H3
InChIKeyPGWOIUNHWRTBNQ-UHFFFAOYSA-N
XLogP7.02
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 57.02
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-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-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (CID 58244777) is 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-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-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-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is COC(=O)C1=Cc2cc(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-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The InChIKey is PGWOIUNHWRTBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)19-10-12-24-25(16-19)32-17-21(28(33)35-4)14-20-15-22(31)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18/h10-16,18H,5-9,17H2,1-4H3.
What are the key properties of 10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate has a molecular weight of 489.59 g/mol, XLogP of 7.02, 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-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is sourced from PubChem (CID 58244777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).