5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one

C18H13FN2OS — CID 23725836

IUPAC5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one
SMILESCN1C(=O)CN=C(c2cccc(F)c2)c2sc3ccccc3c21
InChIInChI=1S/C18H13FN2OS/c1-21-15(22)10-20-16(11-5-4-6-12(19)9-11)18-17(21)13-7-2-3-8-14(13)23-18/h2-9H,10H2,1H3
InChIKeyFQQMKWRYOHJJKK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.85
Rot. Bonds1

About 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one

5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one (PubChem CID 23725836) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one
PubChem CID23725836
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one
SMILESCN1C(=O)CN=C(c2cccc(F)c2)c2sc3ccccc3c21
InChIInChI=1S/C18H13FN2OS/c1-21-15(22)10-20-16(11-5-4-6-12(19)9-11)18-17(21)13-7-2-3-8-14(13)23-18/h2-9H,10H2,1H3
InChIKeyFQQMKWRYOHJJKK-UHFFFAOYSA-N
XLogP3.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one?
The IUPAC name of 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one (CID 23725836) is 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one is CN1C(=O)CN=C(c2cccc(F)c2)c2sc3ccccc3c21.
What is the InChIKey of 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one?
The InChIKey is FQQMKWRYOHJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-21-15(22)10-20-16(11-5-4-6-12(19)9-11)18-17(21)13-7-2-3-8-14(13)23-18/h2-9H,10H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one?
5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one is sourced from PubChem (CID 23725836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).