2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile

C21H17N5O — CID 53250577

IUPAC2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile
SMILESN#CCN1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H17N5O/c22-9-12-25-11-8-20-24-19-15-16(4-6-17-3-1-2-10-23-17)5-7-18(19)21(27)26(20)14-13-25/h1-3,5,7,10,15H,8,11-14H2
InChIKeyUAYOHLCOKXWKPC-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.57
Rot. Bonds1

About 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile

2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile (PubChem CID 53250577) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile
PubChem CID53250577
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile
SMILESN#CCN1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H17N5O/c22-9-12-25-11-8-20-24-19-15-16(4-6-17-3-1-2-10-23-17)5-7-18(19)21(27)26(20)14-13-25/h1-3,5,7,10,15H,8,11-14H2
InChIKeyUAYOHLCOKXWKPC-UHFFFAOYSA-N
XLogP1.57
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile (CID 53250577) is 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile is N#CCN1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1.
What is the InChIKey of 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile?
The InChIKey is UAYOHLCOKXWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-9-12-25-11-8-20-24-19-15-16(4-6-17-3-1-2-10-23-17)5-7-18(19)21(27)26(20)14-13-25/h1-3,5,7,10,15H,8,11-14H2.
What are the key properties of 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile?
2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile has a molecular weight of 355.40 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-oxo-8-(2-pyridin-2-ylethynyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-3-yl]acetonitrile is sourced from PubChem (CID 53250577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).