7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one

C14H11FN2OS — CID 10265353

IUPAC7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cccs2)c2cc(F)ccc21
InChIInChI=1S/C14H11FN2OS/c1-17-11-5-4-9(15)7-10(11)14(16-8-13(17)18)12-3-2-6-19-12/h2-7H,8H2,1H3
InChIKeyJQLSECBWDAKQJE-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.70
Rot. Bonds1

About 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one

7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 10265353) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID10265353
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cccs2)c2cc(F)ccc21
InChIInChI=1S/C14H11FN2OS/c1-17-11-5-4-9(15)7-10(11)14(16-8-13(17)18)12-3-2-6-19-12/h2-7H,8H2,1H3
InChIKeyJQLSECBWDAKQJE-UHFFFAOYSA-N
XLogP2.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one (CID 10265353) is 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2cccs2)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JQLSECBWDAKQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c1-17-11-5-4-9(15)7-10(11)14(16-8-13(17)18)12-3-2-6-19-12/h2-7H,8H2,1H3.
What are the key properties of 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one?
7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10265353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).