7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one

C13H17FN2O — CID 79291567

IUPAC7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
SMILESCC1(C)Nc2cc(F)ccc2NC(=O)C1(C)C
InChIInChI=1S/C13H17FN2O/c1-12(2)11(17)15-9-6-5-8(14)7-10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyZESCYNGCTKTNMO-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.99
Rot. Bonds

About 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one

7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one (PubChem CID 79291567) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
PubChem CID79291567
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
SMILESCC1(C)Nc2cc(F)ccc2NC(=O)C1(C)C
InChIInChI=1S/C13H17FN2O/c1-12(2)11(17)15-9-6-5-8(14)7-10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyZESCYNGCTKTNMO-UHFFFAOYSA-N
XLogP2.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one (CID 79291567) is 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one is CC1(C)Nc2cc(F)ccc2NC(=O)C1(C)C.
What is the InChIKey of 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZESCYNGCTKTNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-12(2)11(17)15-9-6-5-8(14)7-10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17).
What are the key properties of 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 79291567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).