7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

C12H15FN2O — CID 103594495

IUPAC7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1F)NC(=O)C(C)(C)CN2
InChIInChI=1S/C12H15FN2O/c1-7-4-9-10(5-8(7)13)15-11(16)12(2,3)6-14-9/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyOMYCSEZZBWUBIH-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.52
Rot. Bonds

About 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 103594495) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID103594495
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1F)NC(=O)C(C)(C)CN2
InChIInChI=1S/C12H15FN2O/c1-7-4-9-10(5-8(7)13)15-11(16)12(2,3)6-14-9/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyOMYCSEZZBWUBIH-UHFFFAOYSA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 103594495) is 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is Cc1cc2c(cc1F)NC(=O)C(C)(C)CN2.
What is the InChIKey of 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is OMYCSEZZBWUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-7-4-9-10(5-8(7)13)15-11(16)12(2,3)6-14-9/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 222.26 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 103594495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).