6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C26H22N4O2 — CID 174228988

IUPAC6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccco3)nc2N1c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-2-20-18-29(17-19-10-5-3-6-11-19)26(31)22-16-27-24(23-14-9-15-32-23)28-25(22)30(20)21-12-7-4-8-13-21/h2-16,20H,1,17-18H2
InChIKeyPMGHGEYMRNRUGV-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.09
Rot. Bonds5

About 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 174228988) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID174228988
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccco3)nc2N1c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-2-20-18-29(17-19-10-5-3-6-11-19)26(31)22-16-27-24(23-14-9-15-32-23)28-25(22)30(20)21-12-7-4-8-13-21/h2-16,20H,1,17-18H2
InChIKeyPMGHGEYMRNRUGV-UHFFFAOYSA-N
XLogP5.09
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 174228988) is 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is C=CC1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccco3)nc2N1c1ccccc1.
What is the InChIKey of 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is PMGHGEYMRNRUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-20-18-29(17-19-10-5-3-6-11-19)26(31)22-16-27-24(23-14-9-15-32-23)28-25(22)30(20)21-12-7-4-8-13-21/h2-16,20H,1,17-18H2.
What are the key properties of 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 422.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-ethenyl-2-(furan-2-yl)-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 174228988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).