tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate

C22H27NO5 — CID 138600398

IUPACtert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
SMILESCCC1CCc2cc(O)c(OC)cc2-c2cc(=O)c(C(=O)OC(C)(C)C)cn21
InChIInChI=1S/C22H27NO5/c1-6-14-8-7-13-9-19(25)20(27-5)10-15(13)17-11-18(24)16(12-23(14)17)21(26)28-22(2,3)4/h9-12,14,25H,6-8H2,1-5H3
InChIKeyAAKIBNUSRPHIGZ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate

tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate (PubChem CID 138600398) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
PubChem CID138600398
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nametert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
SMILESCCC1CCc2cc(O)c(OC)cc2-c2cc(=O)c(C(=O)OC(C)(C)C)cn21
InChIInChI=1S/C22H27NO5/c1-6-14-8-7-13-9-19(25)20(27-5)10-15(13)17-11-18(24)16(12-23(14)17)21(26)28-22(2,3)4/h9-12,14,25H,6-8H2,1-5H3
InChIKeyAAKIBNUSRPHIGZ-UHFFFAOYSA-N
XLogP4.08
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate (CID 138600398) is tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate is CCC1CCc2cc(O)c(OC)cc2-c2cc(=O)c(C(=O)OC(C)(C)C)cn21.
What is the InChIKey of tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The InChIKey is AAKIBNUSRPHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-6-14-8-7-13-9-19(25)20(27-5)10-15(13)17-11-18(24)16(12-23(14)17)21(26)28-22(2,3)4/h9-12,14,25H,6-8H2,1-5H3.
What are the key properties of tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate is sourced from PubChem (CID 138600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).