7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

C17H24FN3O2 — CID 171359483

IUPAC7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESC[C@H]1COCCN1CCN1CCC(=O)N(C)c2cc(F)ccc21
InChIInChI=1S/C17H24FN3O2/c1-13-12-23-10-9-20(13)7-8-21-6-5-17(22)19(2)16-11-14(18)3-4-15(16)21/h3-4,11,13H,5-10,12H2,1-2H3/t13-/m0/s1
InChIKeyKRTAIKNJSITRBD-ZDUSSCGKSA-N
MW321.40 g/mol
LogP1.72
Rot. Bonds3

About 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 171359483) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID171359483
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESC[C@H]1COCCN1CCN1CCC(=O)N(C)c2cc(F)ccc21
InChIInChI=1S/C17H24FN3O2/c1-13-12-23-10-9-20(13)7-8-21-6-5-17(22)19(2)16-11-14(18)3-4-15(16)21/h3-4,11,13H,5-10,12H2,1-2H3/t13-/m0/s1
InChIKeyKRTAIKNJSITRBD-ZDUSSCGKSA-N
XLogP1.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (CID 171359483) is 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is C[C@H]1COCCN1CCN1CCC(=O)N(C)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is KRTAIKNJSITRBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13-12-23-10-9-20(13)7-8-21-6-5-17(22)19(2)16-11-14(18)3-4-15(16)21/h3-4,11,13H,5-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 321.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 171359483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).