2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

C21H21ClFN3 — CID 142784343

IUPAC2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCl.Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIInChI=1S/C21H20FN3.ClH/c22-17-8-6-16(7-9-17)21-18-10-12-23-13-11-19(18)24-20(25-21)14-15-4-2-1-3-5-15;/h1-9,23H,10-14H2;1H
InChIKeySKZBVQIVZOJODL-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.98
Rot. Bonds3

About 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (PubChem CID 142784343) has the molecular formula C21H21ClFN3 and a molecular weight of 369.87 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
PubChem CID142784343
Molecular FormulaC21H21ClFN3
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Name2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCl.Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIInChI=1S/C21H20FN3.ClH/c22-17-8-6-16(7-9-17)21-18-10-12-23-13-11-19(18)24-20(25-21)14-15-4-2-1-3-5-15;/h1-9,23H,10-14H2;1H
InChIKeySKZBVQIVZOJODL-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (CID 142784343) is 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is Cl.Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The InChIKey is SKZBVQIVZOJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3.ClH/c22-17-8-6-16(7-9-17)21-18-10-12-23-13-11-19(18)24-20(25-21)14-15-4-2-1-3-5-15;/h1-9,23H,10-14H2;1H.
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is sourced from PubChem (CID 142784343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).