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

C28H24N4O — CID 166072349

IUPAC(8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2N1c1ccccc1
InChIInChI=1S/C28H24N4O/c1-2-23-20-31(19-21-12-6-3-7-13-21)28(33)25-18-29-26(22-14-8-4-9-15-22)30-27(25)32(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2/t23-/m1/s1
InChIKeyVDEIMTCKWAWIFM-HSZRJFAPSA-N
MW432.53 g/mol
LogP5.49
Rot. Bonds5

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

(8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 166072349) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID166072349
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name(8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2N1c1ccccc1
InChIInChI=1S/C28H24N4O/c1-2-23-20-31(19-21-12-6-3-7-13-21)28(33)25-18-29-26(22-14-8-4-9-15-22)30-27(25)32(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2/t23-/m1/s1
InChIKeyVDEIMTCKWAWIFM-HSZRJFAPSA-N
XLogP5.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 166072349) is (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is C=C[C@@H]1CN(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2N1c1ccccc1.
What is the InChIKey of (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is VDEIMTCKWAWIFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24N4O/c1-2-23-20-31(19-21-12-6-3-7-13-21)28(33)25-18-29-26(22-14-8-4-9-15-22)30-27(25)32(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2/t23-/m1/s1.
What are the key properties of (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
(8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 432.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-benzyl-8-ethenyl-2,9-diphenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 166072349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).