5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H32N4O5 — CID 19056518

IUPAC5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2c1ccco1
InChIInChI=1S/C30H32N4O5/c1-30(2)17-21-27(23(35)18-30)28(24-9-5-15-38-24)34(22-8-4-3-7-20(22)31-21)19-26(36)32-11-13-33(14-12-32)29(37)25-10-6-16-39-25/h3-10,15-16,28,31H,11-14,17-19H2,1-2H3
InChIKeyYPZRGCADQOUYSR-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.47
Rot. Bonds4

About 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056518) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056518
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2c1ccco1
InChIInChI=1S/C30H32N4O5/c1-30(2)17-21-27(23(35)18-30)28(24-9-5-15-38-24)34(22-8-4-3-7-20(22)31-21)19-26(36)32-11-13-33(14-12-32)29(37)25-10-6-16-39-25/h3-10,15-16,28,31H,11-14,17-19H2,1-2H3
InChIKeyYPZRGCADQOUYSR-UHFFFAOYSA-N
XLogP4.47
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056518) is 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2c1ccco1.
What is the InChIKey of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YPZRGCADQOUYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-30(2)17-21-27(23(35)18-30)28(24-9-5-15-38-24)34(22-8-4-3-7-20(22)31-21)19-26(36)32-11-13-33(14-12-32)29(37)25-10-6-16-39-25/h3-10,15-16,28,31H,11-14,17-19H2,1-2H3.
What are the key properties of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 528.61 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).