3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one

C26H24BrN3O2 — CID 169097564

IUPAC3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Br)C(=O)c1ccccc1N2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H24BrN3O2/c27-30-24-17-20(10-11-23(24)28-22-9-5-4-8-21(22)26(30)32)25(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18/h1-11,17,19,28H,12-16H2
InChIKeyAVBKFAZYXZEKDO-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.80
Rot. Bonds3

About 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one

3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 169097564) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID169097564
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Br)C(=O)c1ccccc1N2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H24BrN3O2/c27-30-24-17-20(10-11-23(24)28-22-9-5-4-8-21(22)26(30)32)25(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18/h1-11,17,19,28H,12-16H2
InChIKeyAVBKFAZYXZEKDO-UHFFFAOYSA-N
XLogP5.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
CID 163281892
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
(4-benzylpiperidin-1-yl)-[3-(2-piperazin-1-ylethyl)-1H-indol-5-yl]methanone
CID 141125371
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255364
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
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
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one (CID 169097564) is 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one is O=C(c1ccc2c(c1)N(Br)C(=O)c1ccccc1N2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is AVBKFAZYXZEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c27-30-24-17-20(10-11-23(24)28-22-9-5-4-8-21(22)26(30)32)25(31)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18/h1-11,17,19,28H,12-16H2.
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one?
3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 490.40 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 169097564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).