methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate

C25H28N2O3 — CID 10341185

IUPACmethyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Nc3cc4c(cc3NC(=O)C2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)18-13-21-20(12-17(18)24)26-19(14-22(28)27-21)15-6-8-16(9-7-15)23(29)30-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,28)
InChIKeyQMBJXRUDBSHGFL-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.29
Rot. Bonds2

About methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate

methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate (PubChem CID 10341185) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate
PubChem CID10341185
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namemethyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Nc3cc4c(cc3NC(=O)C2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)18-13-21-20(12-17(18)24)26-19(14-22(28)27-21)15-6-8-16(9-7-15)23(29)30-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,28)
InChIKeyQMBJXRUDBSHGFL-UHFFFAOYSA-N
XLogP5.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate?
The IUPAC name of methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate (CID 10341185) is methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate?
The canonical SMILES for methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate is COC(=O)c1ccc(C2=Nc3cc4c(cc3NC(=O)C2)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate?
The InChIKey is QMBJXRUDBSHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)18-13-21-20(12-17(18)24)26-19(14-22(28)27-21)15-6-8-16(9-7-15)23(29)30-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,28).
What are the key properties of methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate?
methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate is sourced from PubChem (CID 10341185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).