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

C22H30N4O — CID 145015137

IUPACethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one
SMILESCC.Cc1ccc(N2CCC(N3CCc4ncccc4NC3=O)CC2)cc1
InChIInChI=1S/C20H24N4O.C2H6/c1-15-4-6-16(7-5-15)23-12-8-17(9-13-23)24-14-10-18-19(22-20(24)25)3-2-11-21-18;1-2/h2-7,11,17H,8-10,12-14H2,1H3,(H,22,25);1-2H3
InChIKeyXUDSKNIZHABQCH-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.48
Rot. Bonds2

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

ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one (PubChem CID 145015137) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one.

Molecular Properties

Compound Nameethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one
PubChem CID145015137
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Nameethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one
SMILESCC.Cc1ccc(N2CCC(N3CCc4ncccc4NC3=O)CC2)cc1
InChIInChI=1S/C20H24N4O.C2H6/c1-15-4-6-16(7-5-15)23-12-8-17(9-13-23)24-14-10-18-19(22-20(24)25)3-2-11-21-18;1-2/h2-7,11,17H,8-10,12-14H2,1H3,(H,22,25);1-2H3
InChIKeyXUDSKNIZHABQCH-UHFFFAOYSA-N
XLogP4.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.48
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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Related Compounds

3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one
CID 145015164
3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,4-d][1,3]diazepin-2-one
CID 145015313
3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 145015140
3-[1-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674732
5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
CID 79294407
3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888501
1-[1-(4-fluorophenyl)piperidin-4-yl]imidazolidin-2-one
CID 68820432
5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 118873408
ethane;1'-(4-methylphenyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 145015123
(2S)-3-(4-methylphenyl)-2-(4-morpholin-4-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 25363719
3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512
2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 141273952

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one?
The IUPAC name of ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one (CID 145015137) is ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one.
What is the SMILES notation for ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one?
The canonical SMILES for ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one is CC.Cc1ccc(N2CCC(N3CCc4ncccc4NC3=O)CC2)cc1.
What is the InChIKey of ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one?
The InChIKey is XUDSKNIZHABQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C2H6/c1-15-4-6-16(7-5-15)23-12-8-17(9-13-23)24-14-10-18-19(22-20(24)25)3-2-11-21-18;1-2/h2-7,11,17H,8-10,12-14H2,1H3,(H,22,25);1-2H3.
What are the key properties of ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one?
ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one has a molecular weight of 366.51 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one is sourced from PubChem (CID 145015137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).