7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C22H21ClFN3 — CID 59312375

IUPAC7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1cccc(Cc2nc(Cl)c3c(n2)CCN(Cc2ccccc2)CC3)c1
InChIInChI=1S/C22H21ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-8,13H,9-12,14-15H2
InChIKeyJDSRMROWNWWLRZ-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.46
Rot. Bonds4

About 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59312375) has the molecular formula C22H21ClFN3 and a molecular weight of 381.88 g/mol. Its IUPAC name is 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59312375
Molecular FormulaC22H21ClFN3
Molecular Weight381.88 g/mol
Exact Mass381.14
IUPAC Name7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1cccc(Cc2nc(Cl)c3c(n2)CCN(Cc2ccccc2)CC3)c1
InChIInChI=1S/C22H21ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-8,13H,9-12,14-15H2
InChIKeyJDSRMROWNWWLRZ-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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59312375) is 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Fc1cccc(Cc2nc(Cl)c3c(n2)CCN(Cc2ccccc2)CC3)c1.
What is the InChIKey of 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is JDSRMROWNWWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-8,13H,9-12,14-15H2.
What are the key properties of 7-benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-benzyl-4-chloro-2-[(3-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-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59312375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).