9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine

C19H13ClFN3 — CID 13225499

IUPAC9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H13ClFN3/c1-11-22-9-12-10-23-19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)24-11/h2-9H,10H2,1H3
InChIKeyXBSBSLPEDKNWJF-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.60
Rot. Bonds1

About 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 13225499) has the molecular formula C19H13ClFN3 and a molecular weight of 337.79 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID13225499
Molecular FormulaC19H13ClFN3
Molecular Weight337.79 g/mol
Exact Mass337.08
IUPAC Name9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H13ClFN3/c1-11-22-9-12-10-23-19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)24-11/h2-9H,10H2,1H3
InChIKeyXBSBSLPEDKNWJF-UHFFFAOYSA-N
XLogP4.60
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine (CID 13225499) is 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine is Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is XBSBSLPEDKNWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3/c1-11-22-9-12-10-23-19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)24-11/h2-9H,10H2,1H3.
What are the key properties of 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 337.79 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13225499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).