N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide

C30H25N3O2 — CID 139445138

IUPACN-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc(C)cc3)ccc1N2
InChIInChI=1S/C30H25N3O2/c1-3-29(34)31-24-14-16-27-28(18-24)33(19-21-7-5-4-6-8-21)30(35)25-17-23(13-15-26(25)32-27)22-11-9-20(2)10-12-22/h3-18,32H,1,19H2,2H3,(H,31,34)
InChIKeyDHVPFCQJRHWSCP-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.69
Rot. Bonds5

About N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide

N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide (PubChem CID 139445138) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide
PubChem CID139445138
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC NameN-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc(C)cc3)ccc1N2
InChIInChI=1S/C30H25N3O2/c1-3-29(34)31-24-14-16-27-28(18-24)33(19-21-7-5-4-6-8-21)30(35)25-17-23(13-15-26(25)32-27)22-11-9-20(2)10-12-22/h3-18,32H,1,19H2,2H3,(H,31,34)
InChIKeyDHVPFCQJRHWSCP-UHFFFAOYSA-N
XLogP6.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide?
The IUPAC name of N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide (CID 139445138) is N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide?
The canonical SMILES for N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc(C)cc3)ccc1N2.
What is the InChIKey of N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide?
The InChIKey is DHVPFCQJRHWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-3-29(34)31-24-14-16-27-28(18-24)33(19-21-7-5-4-6-8-21)30(35)25-17-23(13-15-26(25)32-27)22-11-9-20(2)10-12-22/h3-18,32H,1,19H2,2H3,(H,31,34).
What are the key properties of N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide?
N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide is sourced from PubChem (CID 139445138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).