(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H21N3O3 — CID 7101275

IUPAC(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCOCC1
InChIInChI=1S/C16H21N3O3/c1-12-10-15(20)17-13-4-2-3-5-14(13)19(12)16(21)11-18-6-8-22-9-7-18/h2-5,12H,6-11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyXGRKNJHUKNDQCD-LBPRGKRZSA-N
MW303.36 g/mol
LogP1.08
Rot. Bonds2

About (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 7101275) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID7101275
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCOCC1
InChIInChI=1S/C16H21N3O3/c1-12-10-15(20)17-13-4-2-3-5-14(13)19(12)16(21)11-18-6-8-22-9-7-18/h2-5,12H,6-11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyXGRKNJHUKNDQCD-LBPRGKRZSA-N
XLogP1.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376
(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8555232
(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
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221
(4S)-5-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30729990
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 41325271
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40858866

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 7101275) is (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCOCC1.
What is the InChIKey of (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is XGRKNJHUKNDQCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-10-15(20)17-13-4-2-3-5-14(13)19(12)16(21)11-18-6-8-22-9-7-18/h2-5,12H,6-11H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7101275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).