tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

C25H26N4O4 — CID 172566428

IUPACtert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)c3ccc4c(c3)-c3cncn3CCO4)cc2C1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-13-17-4-6-19(10-18(17)14-29)27-23(30)16-5-7-22-20(11-16)21-12-26-15-28(21)8-9-32-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,27,30)
InChIKeyQLXPRHOJPALNDS-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 172566428) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID172566428
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nametert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)c3ccc4c(c3)-c3cncn3CCO4)cc2C1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-13-17-4-6-19(10-18(17)14-29)27-23(30)16-5-7-22-20(11-16)21-12-26-15-28(21)8-9-32-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,27,30)
InChIKeyQLXPRHOJPALNDS-UHFFFAOYSA-N
XLogP4.45
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (CID 172566428) is tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)c3ccc4c(c3)-c3cncn3CCO4)cc2C1.
What is the InChIKey of tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QLXPRHOJPALNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-13-17-4-6-19(10-18(17)14-29)27-23(30)16-5-7-22-20(11-16)21-12-26-15-28(21)8-9-32-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 172566428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).