8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one

C21H19F2N3O — CID 89285290

IUPAC8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
SMILESCC1Cn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)CCC1(F)F
InChIInChI=1S/C21H19F2N3O/c1-14-13-26-19(9-10-21(14,22)23)25-18-12-15(6-8-17(18)20(26)27)5-7-16-4-2-3-11-24-16/h2-8,11-12,14H,9-10,13H2,1H3/b7-5+
InChIKeyXZSPHBSVKPLHSU-FNORWQNLSA-N
MW367.40 g/mol
LogP4.18
Rot. Bonds2

About 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one

8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one (PubChem CID 89285290) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
PubChem CID89285290
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
SMILESCC1Cn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)CCC1(F)F
InChIInChI=1S/C21H19F2N3O/c1-14-13-26-19(9-10-21(14,22)23)25-18-12-15(6-8-17(18)20(26)27)5-7-16-4-2-3-11-24-16/h2-8,11-12,14H,9-10,13H2,1H3/b7-5+
InChIKeyXZSPHBSVKPLHSU-FNORWQNLSA-N
XLogP4.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The IUPAC name of 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one (CID 89285290) is 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one is CC1Cn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)CCC1(F)F.
What is the InChIKey of 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The InChIKey is XZSPHBSVKPLHSU-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-14-13-26-19(9-10-21(14,22)23)25-18-12-15(6-8-17(18)20(26)27)5-7-16-4-2-3-11-24-16/h2-8,11-12,14H,9-10,13H2,1H3/b7-5+.
What are the key properties of 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one has a molecular weight of 367.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 89285290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).