2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine

C22H17ClFN3O — CID 132967656

IUPAC2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine
SMILESCOc1ccc(NC2=Nc3ccccc3N=C(c3ccc(Cl)cc3)C2F)cc1
InChIInChI=1S/C22H17ClFN3O/c1-28-17-12-10-16(11-13-17)25-22-20(24)21(14-6-8-15(23)9-7-14)26-18-4-2-3-5-19(18)27-22/h2-13,20H,1H3,(H,25,27)
InChIKeyGFLANNFXGSGIHX-UHFFFAOYSA-N
MW393.85 g/mol
LogP5.96
Rot. Bonds3

About 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine

2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine (PubChem CID 132967656) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine
PubChem CID132967656
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine
SMILESCOc1ccc(NC2=Nc3ccccc3N=C(c3ccc(Cl)cc3)C2F)cc1
InChIInChI=1S/C22H17ClFN3O/c1-28-17-12-10-16(11-13-17)25-22-20(24)21(14-6-8-15(23)9-7-14)26-18-4-2-3-5-19(18)27-22/h2-13,20H,1H3,(H,25,27)
InChIKeyGFLANNFXGSGIHX-UHFFFAOYSA-N
XLogP5.96
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine?
The IUPAC name of 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine (CID 132967656) is 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine?
The canonical SMILES for 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine is COc1ccc(NC2=Nc3ccccc3N=C(c3ccc(Cl)cc3)C2F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine?
The InChIKey is GFLANNFXGSGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-28-17-12-10-16(11-13-17)25-22-20(24)21(14-6-8-15(23)9-7-14)26-18-4-2-3-5-19(18)27-22/h2-13,20H,1H3,(H,25,27).
What are the key properties of 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine?
2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine has a molecular weight of 393.85 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine is sourced from PubChem (CID 132967656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).