7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C22H21ClFN3 — CID 59312350

IUPAC7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1ccccc1Cc1nc(Cl)c2c(n1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H21ClFN3/c23-22-18-10-12-27(15-16-6-2-1-3-7-16)13-11-20(18)25-21(26-22)14-17-8-4-5-9-19(17)24/h1-9H,10-15H2
InChIKeyXLCBTBPJEJZRET-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.46
Rot. Bonds4

About 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59312350) has the molecular formula C22H21ClFN3 and a molecular weight of 381.88 g/mol. Its IUPAC name is 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59312350
Molecular FormulaC22H21ClFN3
Molecular Weight381.88 g/mol
Exact Mass381.14
IUPAC Name7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1ccccc1Cc1nc(Cl)c2c(n1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H21ClFN3/c23-22-18-10-12-27(15-16-6-2-1-3-7-16)13-11-20(18)25-21(26-22)14-17-8-4-5-9-19(17)24/h1-9H,10-15H2
InChIKeyXLCBTBPJEJZRET-UHFFFAOYSA-N
XLogP4.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine 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 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59312350) is 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Fc1ccccc1Cc1nc(Cl)c2c(n1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is XLCBTBPJEJZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3/c23-22-18-10-12-27(15-16-6-2-1-3-7-16)13-11-20(18)25-21(26-22)14-17-8-4-5-9-19(17)24/h1-9H,10-15H2.
What are the key properties of 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 381.88 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-2-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59312350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).