8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C24H29FN4O — CID 10386749

IUPAC8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCOCCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C4CC4)cc32)CCN1
InChIInChI=1S/C24H29FN4O/c1-30-12-2-3-19-15-29(11-10-26-19)24-20-13-17(16-4-5-16)6-8-21(20)27-23-14-18(25)7-9-22(23)28-24/h6-9,13-14,16,19,26-27H,2-5,10-12,15H2,1H3/t19-/m0/s1
InChIKeyNXYJUJGMVKBQPW-IBGZPJMESA-N
MW408.52 g/mol
LogP4.54
Rot. Bonds5

About 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 10386749) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID10386749
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCOCCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C4CC4)cc32)CCN1
InChIInChI=1S/C24H29FN4O/c1-30-12-2-3-19-15-29(11-10-26-19)24-20-13-17(16-4-5-16)6-8-21(20)27-23-14-18(25)7-9-22(23)28-24/h6-9,13-14,16,19,26-27H,2-5,10-12,15H2,1H3/t19-/m0/s1
InChIKeyNXYJUJGMVKBQPW-IBGZPJMESA-N
XLogP4.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
CID 69213371
butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
CID 161373411
7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 142859933
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 10386749) is 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is COCCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C4CC4)cc32)CCN1.
What is the InChIKey of 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is NXYJUJGMVKBQPW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29FN4O/c1-30-12-2-3-19-15-29(11-10-26-19)24-20-13-17(16-4-5-16)6-8-21(20)27-23-14-18(25)7-9-22(23)28-24/h6-9,13-14,16,19,26-27H,2-5,10-12,15H2,1H3/t19-/m0/s1.
What are the key properties of 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 408.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 10386749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).