6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H20N2O2 — CID 5226553

IUPAC6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)C=C2Nc3ccccc3NC(c3ccco3)C12
InChIInChI=1S/C23H20N2O2/c26-20-14-16(15-7-2-1-3-8-15)13-19-22(20)23(21-11-6-12-27-21)25-18-10-5-4-9-17(18)24-19/h1-13,16,22-25H,14H2
InChIKeyXBGJEVMHKDQFBG-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.11
Rot. Bonds2

About 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 5226553) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID5226553
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)C=C2Nc3ccccc3NC(c3ccco3)C12
InChIInChI=1S/C23H20N2O2/c26-20-14-16(15-7-2-1-3-8-15)13-19-22(20)23(21-11-6-12-27-21)25-18-10-5-4-9-17(18)24-19/h1-13,16,22-25H,14H2
InChIKeyXBGJEVMHKDQFBG-UHFFFAOYSA-N
XLogP5.11
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 5226553) is 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)C=C2Nc3ccccc3NC(c3ccco3)C12.
What is the InChIKey of 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XBGJEVMHKDQFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-20-14-16(15-7-2-1-3-8-15)13-19-22(20)23(21-11-6-12-27-21)25-18-10-5-4-9-17(18)24-19/h1-13,16,22-25H,14H2.
What are the key properties of 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 356.43 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5226553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).