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

C25H21N3O3 — CID 3636842

IUPAC9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1cccnc1)Nc1ccccc1N2
InChIInChI=1S/C25H21N3O3/c29-21-11-17(15-7-8-22-23(12-15)31-14-30-22)10-20-24(21)25(16-4-3-9-26-13-16)28-19-6-2-1-5-18(19)27-20/h1-9,12-13,17,25,27-28H,10-11,14H2
InChIKeyFYFUQHWHGLQJHZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.79
Rot. Bonds2

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

9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3636842) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3636842
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1cccnc1)Nc1ccccc1N2
InChIInChI=1S/C25H21N3O3/c29-21-11-17(15-7-8-22-23(12-15)31-14-30-22)10-20-24(21)25(16-4-3-9-26-13-16)28-19-6-2-1-5-18(19)27-20/h1-9,12-13,17,25,27-28H,10-11,14H2
InChIKeyFYFUQHWHGLQJHZ-UHFFFAOYSA-N
XLogP4.79
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
(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
9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2927166
(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437643
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,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
[4-[(6S,9R)-9-(1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 1335000
6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061982
9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065102
9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499216
(6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369244

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3636842) is 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1cccnc1)Nc1ccccc1N2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FYFUQHWHGLQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-21-11-17(15-7-8-22-23(12-15)31-14-30-22)10-20-24(21)25(16-4-3-9-26-13-16)28-19-6-2-1-5-18(19)27-20/h1-9,12-13,17,25,27-28H,10-11,14H2.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 411.46 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3636842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).