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

C20H24N4O — CID 145015164

IUPAC3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one
SMILESCc1ccc(N2CCC(N3CCc4cccnc4NC3=O)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-15-4-6-17(7-5-15)23-12-9-18(10-13-23)24-14-8-16-3-2-11-21-19(16)22-20(24)25/h2-7,11,18H,8-10,12-14H2,1H3,(H,21,22,25)
InChIKeyQMIYXIOQWAPHPE-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.45
Rot. Bonds2

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

3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one (PubChem CID 145015164) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one
PubChem CID145015164
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one
SMILESCc1ccc(N2CCC(N3CCc4cccnc4NC3=O)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-15-4-6-17(7-5-15)23-12-9-18(10-13-23)24-14-8-16-3-2-11-21-19(16)22-20(24)25/h2-7,11,18H,8-10,12-14H2,1H3,(H,21,22,25)
InChIKeyQMIYXIOQWAPHPE-UHFFFAOYSA-N
XLogP3.45
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one?
The IUPAC name of 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one (CID 145015164) is 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one.
What is the SMILES notation for 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one?
The canonical SMILES for 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one is Cc1ccc(N2CCC(N3CCc4cccnc4NC3=O)CC2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one?
The InChIKey is QMIYXIOQWAPHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-4-6-17(7-5-15)23-12-9-18(10-13-23)24-14-8-16-3-2-11-21-19(16)22-20(24)25/h2-7,11,18H,8-10,12-14H2,1H3,(H,21,22,25).
What are the key properties of 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one?
3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one has a molecular weight of 336.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one is sourced from PubChem (CID 145015164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).