1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

C20H21FN2O3S — CID 134786300

IUPAC1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)CC(O)C2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-27-18-7-5-15(6-8-18)20(26)23-12-17(24)11-22(19(25)13-23)10-14-3-2-4-16(21)9-14/h2-9,17,24H,10-13H2,1H3
InChIKeyWJMZTYZNXPGIHC-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.39
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 134786300) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID134786300
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)CC(O)C2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-27-18-7-5-15(6-8-18)20(26)23-12-17(24)11-22(19(25)13-23)10-14-3-2-4-16(21)9-14/h2-9,17,24H,10-13H2,1H3
InChIKeyWJMZTYZNXPGIHC-UHFFFAOYSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 134786300) is 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)CC(O)C2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is WJMZTYZNXPGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-27-18-7-5-15(6-8-18)20(26)23-12-17(24)11-22(19(25)13-23)10-14-3-2-4-16(21)9-14/h2-9,17,24H,10-13H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 388.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 134786300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).