3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile

C18H15FN4OS — CID 149262800

IUPAC3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\C=N[C@](CF)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C18H15FN4OS/c1-23-16(21)9-22-18(11-19,7-17(23)24)15-6-14(10-25-15)13-4-2-3-12(5-13)8-20/h2-6,9-10,21H,7,11H2,1H3/b21-16+/t18-/m1/s1
InChIKeyXPOIKUFDFIZKSM-WKSXIXGESA-N
MW354.41 g/mol
LogP3.36
Rot. Bonds3

About 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile

3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile (PubChem CID 149262800) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
PubChem CID149262800
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\C=N[C@](CF)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C18H15FN4OS/c1-23-16(21)9-22-18(11-19,7-17(23)24)15-6-14(10-25-15)13-4-2-3-12(5-13)8-20/h2-6,9-10,21H,7,11H2,1H3/b21-16+/t18-/m1/s1
InChIKeyXPOIKUFDFIZKSM-WKSXIXGESA-N
XLogP3.36
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile (CID 149262800) is 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile is [H]/N=C1\C=N[C@](CF)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C.
What is the InChIKey of 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile?
The InChIKey is XPOIKUFDFIZKSM-WKSXIXGESA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-23-16(21)9-22-18(11-19,7-17(23)24)15-6-14(10-25-15)13-4-2-3-12(5-13)8-20/h2-6,9-10,21H,7,11H2,1H3/b21-16+/t18-/m1/s1.
What are the key properties of 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile?
3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 149262800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).