10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C63H57N9O3 — CID 159666709

IUPAC10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21
InChIInChI=1S/3C21H19N3O/c3*1-15-6-2-3-8-20-23-19-14-16(9-11-17-7-4-5-13-22-17)10-12-18(19)21(25)24(15)20/h3*4-5,7,10,12-15H,2-3,6,8H2,1H3
InChIKeyMTMNYYCMHZTNDS-UHFFFAOYSA-N
MW988.21 g/mol
LogP10.44
Rot. Bonds

About 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 159666709) has the molecular formula C63H57N9O3 and a molecular weight of 988.21 g/mol. Its IUPAC name is 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID159666709
Molecular FormulaC63H57N9O3
Molecular Weight988.21 g/mol
Exact Mass987.46
IUPAC Name10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21
InChIInChI=1S/3C21H19N3O/c3*1-15-6-2-3-8-20-23-19-14-16(9-11-17-7-4-5-13-22-17)10-12-18(19)21(25)24(15)20/h3*4-5,7,10,12-15H,2-3,6,8H2,1H3
InChIKeyMTMNYYCMHZTNDS-UHFFFAOYSA-N
XLogP10.44
TPSA143.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.21
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 159666709) is 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.CC1CCCCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.
What is the InChIKey of 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is MTMNYYCMHZTNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19N3O/c3*1-15-6-2-3-8-20-23-19-14-16(9-11-17-7-4-5-13-22-17)10-12-18(19)21(25)24(15)20/h3*4-5,7,10,12-15H,2-3,6,8H2,1H3.
What are the key properties of 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 988.21 g/mol, XLogP of 10.44, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 159666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).