11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C24H28N4O — CID 54098370

IUPAC11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(CC#CCCCN2CCCCCC2)c2ccccc21
InChIInChI=1S/C24H28N4O/c29-24-20-12-5-6-14-22(20)28(23-21(26-24)13-11-15-25-23)19-10-4-3-9-18-27-16-7-1-2-8-17-27/h5-6,11-15H,1-3,7-9,16-19H2,(H,26,29)
InChIKeyMYTREEROJMNZIX-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.45
Rot. Bonds4

About 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 54098370) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID54098370
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(CC#CCCCN2CCCCCC2)c2ccccc21
InChIInChI=1S/C24H28N4O/c29-24-20-12-5-6-14-22(20)28(23-21(26-24)13-11-15-25-23)19-10-4-3-9-18-27-16-7-1-2-8-17-27/h5-6,11-15H,1-3,7-9,16-19H2,(H,26,29)
InChIKeyMYTREEROJMNZIX-UHFFFAOYSA-N
XLogP4.45
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 54098370) is 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(CC#CCCCN2CCCCCC2)c2ccccc21.
What is the InChIKey of 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is MYTREEROJMNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c29-24-20-12-5-6-14-22(20)28(23-21(26-24)13-11-15-25-23)19-10-4-3-9-18-27-16-7-1-2-8-17-27/h5-6,11-15H,1-3,7-9,16-19H2,(H,26,29).
What are the key properties of 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 388.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 54098370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).