5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C30H29N3O4 — CID 2941241

IUPAC5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC
InChIInChI=1S/C30H29N3O4/c1-36-26-12-11-19(16-27(26)37-2)21-14-23-28(25(34)15-21)29(20-6-5-13-31-17-20)33(30(35)18-9-10-18)24-8-4-3-7-22(24)32-23/h3-8,11-13,16-18,21,29,32H,9-10,14-15H2,1-2H3
InChIKeyBUHHCAPCQHGITF-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.41
Rot. Bonds5

About 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2941241) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2941241
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC
InChIInChI=1S/C30H29N3O4/c1-36-26-12-11-19(16-27(26)37-2)21-14-23-28(25(34)15-21)29(20-6-5-13-31-17-20)33(30(35)18-9-10-18)24-8-4-3-7-22(24)32-23/h3-8,11-13,16-18,21,29,32H,9-10,14-15H2,1-2H3
InChIKeyBUHHCAPCQHGITF-UHFFFAOYSA-N
XLogP5.41
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2941241) is 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC.
What is the InChIKey of 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BUHHCAPCQHGITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-36-26-12-11-19(16-27(26)37-2)21-14-23-28(25(34)15-21)29(20-6-5-13-31-17-20)33(30(35)18-9-10-18)24-8-4-3-7-22(24)32-23/h3-8,11-13,16-18,21,29,32H,9-10,14-15H2,1-2H3.
What are the key properties of 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 495.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2941241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).