2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C19H22N2O — CID 59610696

IUPAC2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)c1ccc2c(c1)Nc1ccc(C(C)C)cc1C(=O)N2
InChIInChI=1S/C19H22N2O/c1-11(2)13-5-7-16-15(9-13)19(22)21-17-8-6-14(12(3)4)10-18(17)20-16/h5-12,20H,1-4H3,(H,21,22)
InChIKeyUHWRHKYJQLPMCX-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.24
Rot. Bonds2

About 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 59610696) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID59610696
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)c1ccc2c(c1)Nc1ccc(C(C)C)cc1C(=O)N2
InChIInChI=1S/C19H22N2O/c1-11(2)13-5-7-16-15(9-13)19(22)21-17-8-6-14(12(3)4)10-18(17)20-16/h5-12,20H,1-4H3,(H,21,22)
InChIKeyUHWRHKYJQLPMCX-UHFFFAOYSA-N
XLogP5.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 59610696) is 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC(C)c1ccc2c(c1)Nc1ccc(C(C)C)cc1C(=O)N2.
What is the InChIKey of 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UHWRHKYJQLPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-11(2)13-5-7-16-15(9-13)19(22)21-17-8-6-14(12(3)4)10-18(17)20-16/h5-12,20H,1-4H3,(H,21,22).
What are the key properties of 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 294.40 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59610696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).