4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide

C23H32N6O3 — CID 90084390

IUPAC4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
SMILESC/C(=N\C=N/NC(C)C)c1cn2c(n1)-c1ccc(OC(CC(C)C)C(N)=O)cc1OCC2
InChIInChI=1S/C23H32N6O3/c1-14(2)10-21(22(24)30)32-17-6-7-18-20(11-17)31-9-8-29-12-19(27-23(18)29)16(5)25-13-26-28-15(3)4/h6-7,11-15,21,28H,8-10H2,1-5H3,(H2,24,30)/b25-16+,26-13-
InChIKeyWGVRXECCGDYQEP-WODAOOENSA-N
MW440.55 g/mol
LogP2.97
Rot. Bonds9

About 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide

4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide (PubChem CID 90084390) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide.

Molecular Properties

Compound Name4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
PubChem CID90084390
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
SMILESC/C(=N\C=N/NC(C)C)c1cn2c(n1)-c1ccc(OC(CC(C)C)C(N)=O)cc1OCC2
InChIInChI=1S/C23H32N6O3/c1-14(2)10-21(22(24)30)32-17-6-7-18-20(11-17)31-9-8-29-12-19(27-23(18)29)16(5)25-13-26-28-15(3)4/h6-7,11-15,21,28H,8-10H2,1-5H3,(H2,24,30)/b25-16+,26-13-
InChIKeyWGVRXECCGDYQEP-WODAOOENSA-N
XLogP2.97
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204856
(2R)-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204941
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
CID 144700985
2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267150
9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 58204902
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate
CID 123241929
N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 126712916
(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524819
(2S)-6-amino-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]hexanamide
CID 162740601

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide?
The IUPAC name of 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide (CID 90084390) is 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide.
What is the SMILES notation for 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide?
The canonical SMILES for 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide is C/C(=N\C=N/NC(C)C)c1cn2c(n1)-c1ccc(OC(CC(C)C)C(N)=O)cc1OCC2.
What is the InChIKey of 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide?
The InChIKey is WGVRXECCGDYQEP-WODAOOENSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-14(2)10-21(22(24)30)32-17-6-7-18-20(11-17)31-9-8-29-12-19(27-23(18)29)16(5)25-13-26-28-15(3)4/h6-7,11-15,21,28H,8-10H2,1-5H3,(H2,24,30)/b25-16+,26-13-.
What are the key properties of 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide?
4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide has a molecular weight of 440.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide is sourced from PubChem (CID 90084390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).