2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H22N2O3 — CID 2892104

IUPAC2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)o1
InChIInChI=1S/C25H22N2O3/c1-15-10-13-22(30-15)24-23-19(8-5-9-21(23)28)26-20-14-17(11-12-18(20)27-24)25(29)16-6-3-2-4-7-16/h2-4,6-7,10-14,24,26-27H,5,8-9H2,1H3
InChIKeyBKBCGTRFLVIMJL-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.40
Rot. Bonds3

About 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2892104) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2892104
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)o1
InChIInChI=1S/C25H22N2O3/c1-15-10-13-22(30-15)24-23-19(8-5-9-21(23)28)26-20-14-17(11-12-18(20)27-24)25(29)16-6-3-2-4-7-16/h2-4,6-7,10-14,24,26-27H,5,8-9H2,1H3
InChIKeyBKBCGTRFLVIMJL-UHFFFAOYSA-N
XLogP5.40
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2892104) is 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)o1.
What is the InChIKey of 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BKBCGTRFLVIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-10-13-22(30-15)24-23-19(8-5-9-21(23)28)26-20-14-17(11-12-18(20)27-24)25(29)16-6-3-2-4-7-16/h2-4,6-7,10-14,24,26-27H,5,8-9H2,1H3.
What are the key properties of 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.46 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).