2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C28H25N5O — CID 174229040

IUPAC2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)c2cnc(Nc3ccccc3)nc2N1c1ccccc1
InChIInChI=1S/C28H25N5O/c1-2-23-20-32(19-21-12-6-3-7-13-21)27(34)25-18-29-28(30-22-14-8-4-9-15-22)31-26(25)33(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2,(H,29,30,31)
InChIKeyLYCQXJPFCFHONL-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.57
Rot. Bonds6

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

2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 174229040) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID174229040
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)c2cnc(Nc3ccccc3)nc2N1c1ccccc1
InChIInChI=1S/C28H25N5O/c1-2-23-20-32(19-21-12-6-3-7-13-21)27(34)25-18-29-28(30-22-14-8-4-9-15-22)31-26(25)33(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2,(H,29,30,31)
InChIKeyLYCQXJPFCFHONL-UHFFFAOYSA-N
XLogP5.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
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 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 174229040) is 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is C=CC1CN(Cc2ccccc2)C(=O)c2cnc(Nc3ccccc3)nc2N1c1ccccc1.
What is the InChIKey of 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is LYCQXJPFCFHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-2-23-20-32(19-21-12-6-3-7-13-21)27(34)25-18-29-28(30-22-14-8-4-9-15-22)31-26(25)33(23)24-16-10-5-11-17-24/h2-18,23H,1,19-20H2,(H,29,30,31).
What are the key properties of 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 447.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 174229040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).