[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate

C27H28N3O6P — CID 163281892

IUPAC[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
SMILESO=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N(COP(=O)(O)O)c2ccccc21
InChIInChI=1S/C27H28N3O6P/c31-26-22-8-4-5-9-24(22)30(18-36-37(33,34)35)25-11-10-21(17-23(25)28-26)27(32)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H,28,31)(H2,33,34,35)
InChIKeyUFZRHPUMPNLBJW-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.55
Rot. Bonds6

About [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate

[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate (PubChem CID 163281892) has the molecular formula C27H28N3O6P and a molecular weight of 521.51 g/mol. Its IUPAC name is [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
PubChem CID163281892
Molecular FormulaC27H28N3O6P
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
SMILESO=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N(COP(=O)(O)O)c2ccccc21
InChIInChI=1S/C27H28N3O6P/c31-26-22-8-4-5-9-24(22)30(18-36-37(33,34)35)25-11-10-21(17-23(25)28-26)27(32)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H,28,31)(H2,33,34,35)
InChIKeyUFZRHPUMPNLBJW-UHFFFAOYSA-N
XLogP4.55
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
CID 169097564
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 163281887
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate
CID 71148690
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate (CID 163281892) is [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate is O=C1Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N(COP(=O)(O)O)c2ccccc21.
What is the InChIKey of [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate?
The InChIKey is UFZRHPUMPNLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N3O6P/c31-26-22-8-4-5-9-24(22)30(18-36-37(33,34)35)25-11-10-21(17-23(25)28-26)27(32)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H,28,31)(H2,33,34,35).
What are the key properties of [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate?
[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate has a molecular weight of 521.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163281892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).