1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

C19H15ClFN5 — CID 175789976

IUPAC1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCCc3ccccc31)nc1nnc(Cl)n12
InChIInChI=1S/C19H15ClFN5/c20-18-23-24-19-22-17(14-11-13(21)8-9-16(14)26(18)19)25-10-4-3-6-12-5-1-2-7-15(12)25/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyFCZURUVYVAJEPE-UHFFFAOYSA-N
MW367.82 g/mol
LogP4.54
Rot. Bonds1

About 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 175789976) has the molecular formula C19H15ClFN5 and a molecular weight of 367.82 g/mol. Its IUPAC name is 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID175789976
Molecular FormulaC19H15ClFN5
Molecular Weight367.82 g/mol
Exact Mass367.10
IUPAC Name1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCCc3ccccc31)nc1nnc(Cl)n12
InChIInChI=1S/C19H15ClFN5/c20-18-23-24-19-22-17(14-11-13(21)8-9-16(14)26(18)19)25-10-4-3-6-12-5-1-2-7-15(12)25/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyFCZURUVYVAJEPE-UHFFFAOYSA-N
XLogP4.54
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (CID 175789976) is 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is Fc1ccc2c(c1)c(N1CCCCc3ccccc31)nc1nnc(Cl)n12.
What is the InChIKey of 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is FCZURUVYVAJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5/c20-18-23-24-19-22-17(14-11-13(21)8-9-16(14)26(18)19)25-10-4-3-6-12-5-1-2-7-15(12)25/h1-2,5,7-9,11H,3-4,6,10H2.
What are the key properties of 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 367.82 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 175789976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).