tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate

C22H22N2O3 — CID 57331951

IUPACtert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
SMILESCN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3
InChIKeyPXPPCKLURKBWOQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.61
Rot. Bonds

About tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate

tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate (PubChem CID 57331951) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
PubChem CID57331951
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
SMILESCN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3
InChIKeyPXPPCKLURKBWOQ-UHFFFAOYSA-N
XLogP4.61
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate (CID 57331951) is tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate is CN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21.
What is the InChIKey of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The InChIKey is PXPPCKLURKBWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate is sourced from PubChem (CID 57331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).