6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H20BrFN2O3 — CID 17063572

IUPAC6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1cc3c(cc1Br)OCO3)Nc1ccccc1N2
InChIInChI=1S/C26H20BrFN2O3/c27-18-12-24-23(32-13-33-24)11-17(18)26-25-21(29-19-3-1-2-4-20(19)30-26)9-15(10-22(25)31)14-5-7-16(28)8-6-14/h1-8,11-12,15,26,29-30H,9-10,13H2
InChIKeyOGROUENWDNVWFX-UHFFFAOYSA-N
MW507.36 g/mol
LogP6.30
Rot. Bonds2

About 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063572) has the molecular formula C26H20BrFN2O3 and a molecular weight of 507.36 g/mol. Its IUPAC name is 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063572
Molecular FormulaC26H20BrFN2O3
Molecular Weight507.36 g/mol
Exact Mass506.06
IUPAC Name6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1cc3c(cc1Br)OCO3)Nc1ccccc1N2
InChIInChI=1S/C26H20BrFN2O3/c27-18-12-24-23(32-13-33-24)11-17(18)26-25-21(29-19-3-1-2-4-20(19)30-26)9-15(10-22(25)31)14-5-7-16(28)8-6-14/h1-8,11-12,15,26,29-30H,9-10,13H2
InChIKeyOGROUENWDNVWFX-UHFFFAOYSA-N
XLogP6.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063800
(6R,9R)-9-(1,3-benzodioxol-5-yl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038672
(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039596
(6S,9S)-9-(1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093069
(6R,9R)-9-(4-methylphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264862
(6R,9S)-6-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983805
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039492
(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093351
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264572
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1368239

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063572) is 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1cc3c(cc1Br)OCO3)Nc1ccccc1N2.
What is the InChIKey of 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OGROUENWDNVWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN2O3/c27-18-12-24-23(32-13-33-24)11-17(18)26-25-21(29-19-3-1-2-4-20(19)30-26)9-15(10-22(25)31)14-5-7-16(28)8-6-14/h1-8,11-12,15,26,29-30H,9-10,13H2.
What are the key properties of 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 507.36 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).