3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione

C19H22N4O4 — CID 163292575

IUPAC3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(N2CC(O)C2)c(=O)c1=O
InChIInChI=1S/C19H22N4O4/c1-3-10(2)14-19(27)21-13-6-20-5-4-11(13)7-23(14)16-15(17(25)18(16)26)22-8-12(24)9-22/h4-6,10,12,14,24H,3,7-9H2,1-2H3,(H,21,27)/t10-,14-/m0/s1
InChIKeyAGYIYSWIXNVSOX-HZMBPMFUSA-N
MW370.41 g/mol
LogP0.23
Rot. Bonds4

About 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione

3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 163292575) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID163292575
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(N2CC(O)C2)c(=O)c1=O
InChIInChI=1S/C19H22N4O4/c1-3-10(2)14-19(27)21-13-6-20-5-4-11(13)7-23(14)16-15(17(25)18(16)26)22-8-12(24)9-22/h4-6,10,12,14,24H,3,7-9H2,1-2H3,(H,21,27)/t10-,14-/m0/s1
InChIKeyAGYIYSWIXNVSOX-HZMBPMFUSA-N
XLogP0.23
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 163293214
2-butan-2-yl-1-(1-methylpyrazole-4-carbonyl)-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 170319971
3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
CID 163293177
(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293096
(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
CID 163293186
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292967
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
2-butan-2-yl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one
CID 79291259
2-butan-2-yl-1-(6-oxo-1H-pyridine-3-carbonyl)-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 170568742
ethane;3-methyl-1,4-dihydropyrido[3,4-d]pyrimidin-2-one
CID 143776228
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292916

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione (CID 163292575) is 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione is CC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(N2CC(O)C2)c(=O)c1=O.
What is the InChIKey of 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is AGYIYSWIXNVSOX-HZMBPMFUSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-10(2)14-19(27)21-13-6-20-5-4-11(13)7-23(14)16-15(17(25)18(16)26)22-8-12(24)9-22/h4-6,10,12,14,24H,3,7-9H2,1-2H3,(H,21,27)/t10-,14-/m0/s1.
What are the key properties of 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione?
3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 370.41 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163292575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).