(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one

C15H18N2O3 — CID 849648

IUPAC(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC(=O)CN1C(=O)C[C@H](C)N(C(C)=O)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-10-8-15(20)16(9-11(2)18)13-6-4-5-7-14(13)17(10)12(3)19/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyYDDUDRVRDQIQBY-JTQLQIEISA-N
MW274.32 g/mol
LogP1.75
Rot. Bonds2

About (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one

(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 849648) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID849648
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC(=O)CN1C(=O)C[C@H](C)N(C(C)=O)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-10-8-15(20)16(9-11(2)18)13-6-4-5-7-14(13)17(10)12(3)19/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyYDDUDRVRDQIQBY-JTQLQIEISA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 45120188
(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704857
(2R)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704856
1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 23241545
6-methylsulfanyl-1-(2-oxopropyl)-3,4-dihydroquinolin-2-one
CID 139885156
1-[(2S)-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118075867
1-(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)ethanone;hydrochloride
CID 154574825
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-(dimethylamino)propan-1-one
CID 118079826
2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)isoindole-1,3-dione
CID 168517342
1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630424

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one (CID 849648) is (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one is CC(=O)CN1C(=O)C[C@H](C)N(C(C)=O)c2ccccc21.
What is the InChIKey of (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YDDUDRVRDQIQBY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-15(20)16(9-11(2)18)13-6-4-5-7-14(13)17(10)12(3)19/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 274.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 849648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).