2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine

C17H19N3 — CID 70455692

IUPAC2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine
SMILESCCCCCC1=Nc2c3c(ccc2=CN=C1)=NC=CC3
InChIInChI=1S/C17H19N3/c1-2-3-4-6-14-12-18-11-13-8-9-16-15(17(13)20-14)7-5-10-19-16/h5,8-12H,2-4,6-7H2,1H3
InChIKeyCMWDJPCFORFAKB-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.85
Rot. Bonds4

About 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine

2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine (PubChem CID 70455692) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine.

Molecular Properties

Compound Name2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine
PubChem CID70455692
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine
SMILESCCCCCC1=Nc2c3c(ccc2=CN=C1)=NC=CC3
InChIInChI=1S/C17H19N3/c1-2-3-4-6-14-12-18-11-13-8-9-16-15(17(13)20-14)7-5-10-19-16/h5,8-12H,2-4,6-7H2,1H3
InChIKeyCMWDJPCFORFAKB-UHFFFAOYSA-N
XLogP2.85
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine?
The IUPAC name of 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine (CID 70455692) is 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine.
What is the SMILES notation for 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine?
The canonical SMILES for 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine is CCCCCC1=Nc2c3c(ccc2=CN=C1)=NC=CC3.
What is the InChIKey of 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine?
The InChIKey is CMWDJPCFORFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-2-3-4-6-14-12-18-11-13-8-9-16-15(17(13)20-14)7-5-10-19-16/h5,8-12H,2-4,6-7H2,1H3.
What are the key properties of 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine?
2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine has a molecular weight of 265.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-11H-pyrido[2,3-i][1,4]benzodiazepine is sourced from PubChem (CID 70455692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).