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

C25H23BrN2O3S — CID 17061786

IUPAC6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)c(OC)cc1Br
InChIInChI=1S/C25H23BrN2O3S/c1-30-21-13-16(26)22(31-2)12-15(21)25-24-19(27-17-6-3-4-7-18(17)28-25)10-14(11-20(24)29)23-8-5-9-32-23/h3-9,12-14,25,27-28H,10-11H2,1-2H3
InChIKeyFDDOFKPSFFHFFD-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.51
Rot. Bonds4

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

6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061786) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061786
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC Name6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)c(OC)cc1Br
InChIInChI=1S/C25H23BrN2O3S/c1-30-21-13-16(26)22(31-2)12-15(21)25-24-19(27-17-6-3-4-7-18(17)28-25)10-14(11-20(24)29)23-8-5-9-32-23/h3-9,12-14,25,27-28H,10-11H2,1-2H3
InChIKeyFDDOFKPSFFHFFD-UHFFFAOYSA-N
XLogP6.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6R,9S)-6-(2,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046175
6-(2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064318
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3311556
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159
6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063426
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 42549449

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061786) is 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)c(OC)cc1Br.
What is the InChIKey of 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FDDOFKPSFFHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-30-21-13-16(26)22(31-2)12-15(21)25-24-19(27-17-6-3-4-7-18(17)28-25)10-14(11-20(24)29)23-8-5-9-32-23/h3-9,12-14,25,27-28H,10-11H2,1-2H3.
What are the key properties of 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 511.44 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).