3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C26H27ClN4O — CID 135960071

IUPAC3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4O/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21/h1-5,7-12,19,28H,6,13-18H2
InChIKeyTWHZVOJOLXLJOY-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.56
Rot. Bonds5

About 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135960071) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID135960071
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4O/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21/h1-5,7-12,19,28H,6,13-18H2
InChIKeyTWHZVOJOLXLJOY-UHFFFAOYSA-N
XLogP5.56
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 135960071) is 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is TWHZVOJOLXLJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21/h1-5,7-12,19,28H,6,13-18H2.
What are the key properties of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 446.98 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135960071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).