5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one

C15H15N3O — CID 79294407

IUPAC5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1ccc(N2CCC(=O)Nc3cccnc32)cc1
InChIInChI=1S/C15H15N3O/c1-11-4-6-12(7-5-11)18-10-8-14(19)17-13-3-2-9-16-15(13)18/h2-7,9H,8,10H2,1H3,(H,17,19)
InChIKeyVGQHMWPKRXVPPR-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.87
Rot. Bonds1

About 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one

5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one (PubChem CID 79294407) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
PubChem CID79294407
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1ccc(N2CCC(=O)Nc3cccnc32)cc1
InChIInChI=1S/C15H15N3O/c1-11-4-6-12(7-5-11)18-10-8-14(19)17-13-3-2-9-16-15(13)18/h2-7,9H,8,10H2,1H3,(H,17,19)
InChIKeyVGQHMWPKRXVPPR-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one?
The IUPAC name of 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one (CID 79294407) is 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one is Cc1ccc(N2CCC(=O)Nc3cccnc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one?
The InChIKey is VGQHMWPKRXVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-11-4-6-12(7-5-11)18-10-8-14(19)17-13-3-2-9-16-15(13)18/h2-7,9H,8,10H2,1H3,(H,17,19).
What are the key properties of 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one?
5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one has a molecular weight of 253.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one is sourced from PubChem (CID 79294407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).