(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one

C16H20N2O3 — CID 704857

IUPAC(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(=O)N1C(=O)C[C@H](C)N(C(=O)CC)c2ccccc21
InChIInChI=1S/C16H20N2O3/c1-4-14(19)17-11(3)10-16(21)18(15(20)5-2)13-9-7-6-8-12(13)17/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyZHLPGJBIMXAIBS-NSHDSACASA-N
MW288.35 g/mol
LogP2.49
Rot. Bonds2

About (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one

(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 704857) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID704857
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(=O)N1C(=O)C[C@H](C)N(C(=O)CC)c2ccccc21
InChIInChI=1S/C16H20N2O3/c1-4-14(19)17-11(3)10-16(21)18(15(20)5-2)13-9-7-6-8-12(13)17/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyZHLPGJBIMXAIBS-NSHDSACASA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704856
1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 4048075
(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one
CID 849648
3-methyl-1-propanoyl-3H-indol-2-one
CID 145119446
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166632205
[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl] carbamate
CID 175072095
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8598292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one (CID 704857) is (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one is CCC(=O)N1C(=O)C[C@H](C)N(C(=O)CC)c2ccccc21.
What is the InChIKey of (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is ZHLPGJBIMXAIBS-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-14(19)17-11(3)10-16(21)18(15(20)5-2)13-9-7-6-8-12(13)17/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 288.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 704857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).