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

C19H24N4O4 — CID 163293214

IUPAC3-[(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
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(NCCOC)c(=O)c1=O
InChIInChI=1S/C19H24N4O4/c1-4-11(2)15-19(26)22-13-9-20-6-5-12(13)10-23(15)16-14(17(24)18(16)25)21-7-8-27-3/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,26)/t11-,15-/m0/s1
InChIKeyWOQRZBABJGIVQK-NHYWBVRUSA-N
MW372.43 g/mol
LogP1.11
Rot. Bonds7

About 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

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 (PubChem CID 163293214) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 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-(2-methoxyethylamino)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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID163293214
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[(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
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(NCCOC)c(=O)c1=O
InChIInChI=1S/C19H24N4O4/c1-4-11(2)15-19(26)22-13-9-20-6-5-12(13)10-23(15)16-14(17(24)18(16)25)21-7-8-27-3/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,26)/t11-,15-/m0/s1
InChIKeyWOQRZBABJGIVQK-NHYWBVRUSA-N
XLogP1.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione
CID 163292575
2-butan-2-yl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one
CID 79291259
ethane;3-methyl-1,4-dihydropyrido[3,4-d]pyrimidin-2-one
CID 143776228
(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
CID 163293186
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 172720124
(3S)-3-[(2S)-butan-2-yl]-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293317
2-butan-2-yl-1-(6-oxo-1H-pyridine-3-carbonyl)-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 170568742
(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-(2-methoxyethylamino)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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (CID 163293214) is 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.
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-(2-methoxyethylamino)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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is CC[C@H](C)[C@H]1C(=O)Nc2cnccc2CN1c1c(NCCOC)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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WOQRZBABJGIVQK-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-4-11(2)15-19(26)22-13-9-20-6-5-12(13)10-23(15)16-14(17(24)18(16)25)21-7-8-27-3/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,26)/t11-,15-/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-(2-methoxyethylamino)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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 372.43 g/mol, XLogP of 1.11, 7 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-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163293214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).