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

C26H26N2O4 — CID 17062936

IUPAC9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C)o2)c1
InChIInChI=1S/C26H26N2O4/c1-15-8-10-24(32-15)26-25-21(27-19-6-4-5-7-20(19)28-26)12-16(13-22(25)29)18-14-17(30-2)9-11-23(18)31-3/h4-11,14,16,26-28H,12-13H2,1-3H3
InChIKeyJMGWEGYQXPAEJJ-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.58
Rot. Bonds4

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

9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062936) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17062936
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C)o2)c1
InChIInChI=1S/C26H26N2O4/c1-15-8-10-24(32-15)26-25-21(27-19-6-4-5-7-20(19)28-26)12-16(13-22(25)29)18-14-17(30-2)9-11-23(18)31-3/h4-11,14,16,26-28H,12-13H2,1-3H3
InChIKeyJMGWEGYQXPAEJJ-UHFFFAOYSA-N
XLogP5.58
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(2,4-dichlorophenyl)-9-(2,5-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062746
9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062775
9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061797
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367
(6R,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044366
9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499278
6-(2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064318
9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061357
(6R,9R)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045629
(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045630
9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061407
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062936) is 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C)o2)c1.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JMGWEGYQXPAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-15-8-10-24(32-15)26-25-21(27-19-6-4-5-7-20(19)28-26)12-16(13-22(25)29)18-14-17(30-2)9-11-23(18)31-3/h4-11,14,16,26-28H,12-13H2,1-3H3.
What are the key properties of 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 430.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).