5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H22FN3O2 — CID 24657229

IUPAC5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN1CCCc2cccc(F)c21
InChIInChI=1S/C21H22FN3O2/c1-14-12-19(26)23-17-9-2-3-10-18(17)25(14)20(27)13-24-11-5-7-15-6-4-8-16(22)21(15)24/h2-4,6,8-10,14H,5,7,11-13H2,1H3,(H,23,26)
InChIKeyCMSQXYGSEOMGFT-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.34
Rot. Bonds2

About 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 24657229) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID24657229
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN1CCCc2cccc(F)c21
InChIInChI=1S/C21H22FN3O2/c1-14-12-19(26)23-17-9-2-3-10-18(17)25(14)20(27)13-24-11-5-7-15-6-4-8-16(22)21(15)24/h2-4,6,8-10,14H,5,7,11-13H2,1H3,(H,23,26)
InChIKeyCMSQXYGSEOMGFT-UHFFFAOYSA-N
XLogP3.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

(4R)-3'-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41134788
(4R)-3'-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41134787
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221
3'-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55356601
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(5R,6S)-6-methyl-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9328407
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40937988
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 24657229) is 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCCc2cccc(F)c21.
What is the InChIKey of 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is CMSQXYGSEOMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-12-19(26)23-17-9-2-3-10-18(17)25(14)20(27)13-24-11-5-7-15-6-4-8-16(22)21(15)24/h2-4,6,8-10,14H,5,7,11-13H2,1H3,(H,23,26).
What are the key properties of 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 367.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 24657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).