7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C22H19ClFN3OS — CID 146252223

IUPAC7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCNSc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3OS/c1-3-26-29-15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeySCGCGIWEFKBLQJ-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.81
Rot. Bonds4

About 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 146252223) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID146252223
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCNSc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3OS/c1-3-26-29-15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeySCGCGIWEFKBLQJ-UHFFFAOYSA-N
XLogP4.81
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 146252223) is 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCNSc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is SCGCGIWEFKBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-3-26-29-15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3.
What are the key properties of 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 427.93 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 146252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).