3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane

C28H31N3O2 — CID 163281888

IUPAC3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
SMILESCC.O=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Nc2ccccc21
InChIInChI=1S/C26H25N3O2.C2H6/c30-25-21-8-4-5-9-22(21)27-23-11-10-20(17-24(23)28-25)26(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;1-2/h1-11,17,19,27H,12-16H2,(H,28,30);1-2H3
InChIKeyGSYKYVROWLHAMT-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.12
Rot. Bonds3

About 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane

3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane (PubChem CID 163281888) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
PubChem CID163281888
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
SMILESCC.O=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Nc2ccccc21
InChIInChI=1S/C26H25N3O2.C2H6/c30-25-21-8-4-5-9-22(21)27-23-11-10-20(17-24(23)28-25)26(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;1-2/h1-11,17,19,27H,12-16H2,(H,28,30);1-2H3
InChIKeyGSYKYVROWLHAMT-UHFFFAOYSA-N
XLogP6.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane with MolForge

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Related Compounds

3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
CID 169097564
3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 163281887
[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
CID 163281892
ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
CID 124844178
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate
CID 71148690
N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
CID 66980717
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane (CID 163281888) is 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane is CC.O=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Nc2ccccc21.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The InChIKey is GSYKYVROWLHAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C2H6/c30-25-21-8-4-5-9-22(21)27-23-11-10-20(17-24(23)28-25)26(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;1-2/h1-11,17,19,27H,12-16H2,(H,28,30);1-2H3.
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane has a molecular weight of 441.58 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane is sourced from PubChem (CID 163281888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).