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

C26H25N3O3 — CID 123522469

IUPAC9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4NC3c3cccnc3)C2)cc1OC
InChIInChI=1S/C26H25N3O3/c1-31-23-10-9-16(14-24(23)32-2)18-12-21-25(22(30)13-18)26(17-6-5-11-27-15-17)29-20-8-4-3-7-19(20)28-21/h3-11,14-15,18,25-26,29H,12-13H2,1-2H3
InChIKeyYPOKQBOJDBJEKT-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.10
Rot. Bonds4

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

9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 123522469) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID123522469
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4NC3c3cccnc3)C2)cc1OC
InChIInChI=1S/C26H25N3O3/c1-31-23-10-9-16(14-24(23)32-2)18-12-21-25(22(30)13-18)26(17-6-5-11-27-15-17)29-20-8-4-3-7-19(20)28-21/h3-11,14-15,18,25-26,29H,12-13H2,1-2H3
InChIKeyYPOKQBOJDBJEKT-UHFFFAOYSA-N
XLogP5.10
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6965960
(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7460799
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
(3R,9R)-3-(3,4-dimethoxyphenyl)-6,8-dimethoxy-9-pyridin-3-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881288
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910111
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910108
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558
9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17324470
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913911
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23889711
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 123522469) is 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3C(=Nc4ccccc4NC3c3cccnc3)C2)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YPOKQBOJDBJEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-23-10-9-16(14-24(23)32-2)18-12-21-25(22(30)13-18)26(17-6-5-11-27-15-17)29-20-8-4-3-7-19(20)28-21/h3-11,14-15,18,25-26,29H,12-13H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 427.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 123522469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).