bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid

C33H28N4O6 — CID 139194666

IUPACbis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
SMILESNC(=O)N1c2ccccc2C=Cc2ccccc21.NC(=O)N1c2ccccc2C=Cc2ccccc21.O=C(O)CC(=O)O
InChIInChI=1S/2C15H12N2O.C3H4O4/c2*16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;4-2(5)1-3(6)7/h2*1-10H,(H2,16,18);1H2,(H,4,5)(H,6,7)
InChIKeyWDMQCNIXQRCLSZ-UHFFFAOYSA-N
MW576.61 g/mol
LogP6.32
Rot. Bonds2

About bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid

bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid (PubChem CID 139194666) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid.

Molecular Properties

Compound Namebis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
PubChem CID139194666
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Namebis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
SMILESNC(=O)N1c2ccccc2C=Cc2ccccc21.NC(=O)N1c2ccccc2C=Cc2ccccc21.O=C(O)CC(=O)O
InChIInChI=1S/2C15H12N2O.C3H4O4/c2*16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;4-2(5)1-3(6)7/h2*1-10H,(H2,16,18);1H2,(H,4,5)(H,6,7)
InChIKeyWDMQCNIXQRCLSZ-UHFFFAOYSA-N
XLogP6.32
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid?
The IUPAC name of bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid (CID 139194666) is bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid.
What is the SMILES notation for bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid?
The canonical SMILES for bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid is NC(=O)N1c2ccccc2C=Cc2ccccc21.NC(=O)N1c2ccccc2C=Cc2ccccc21.O=C(O)CC(=O)O.
What is the InChIKey of bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid?
The InChIKey is WDMQCNIXQRCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12N2O.C3H4O4/c2*16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;4-2(5)1-3(6)7/h2*1-10H,(H2,16,18);1H2,(H,4,5)(H,6,7).
What are the key properties of bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid?
bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid has a molecular weight of 576.61 g/mol, XLogP of 6.32, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid is sourced from PubChem (CID 139194666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).