2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide

C18H21F2N5O3S — CID 146267150

IUPAC2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
SMILESCSCC(C(F)F)N(C=O)c1cn2c(n1)-c1ccc(NCC(N)=O)cc1OCC2
InChIInChI=1S/C18H21F2N5O3S/c1-29-9-13(17(19)20)25(10-26)16-8-24-4-5-28-14-6-11(22-7-15(21)27)2-3-12(14)18(24)23-16/h2-3,6,8,10,13,17,22H,4-5,7,9H2,1H3,(H2,21,27)
InChIKeySWYCLJLPJRWZCO-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.80
Rot. Bonds9

About 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide

2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide (PubChem CID 146267150) has the molecular formula C18H21F2N5O3S and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
PubChem CID146267150
Molecular FormulaC18H21F2N5O3S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC Name2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
SMILESCSCC(C(F)F)N(C=O)c1cn2c(n1)-c1ccc(NCC(N)=O)cc1OCC2
InChIInChI=1S/C18H21F2N5O3S/c1-29-9-13(17(19)20)25(10-26)16-8-24-4-5-28-14-6-11(22-7-15(21)27)2-3-12(14)18(24)23-16/h2-3,6,8,10,13,17,22H,4-5,7,9H2,1H3,(H2,21,27)
InChIKeySWYCLJLPJRWZCO-UHFFFAOYSA-N
XLogP1.80
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[5-(difluoromethyl)-2,4-dioxoimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267332
2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide
CID 174267346
2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267102
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
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2S)-2-[[2-[4-(difluoromethyl)-2-sulfanylidene-1,3-oxazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 175767106
2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
CID 146267273
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174996502
azanium (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoate
CID 142375505
(2S)-2-[[2-(5,5-difluoro-2-oxo-1,3-oxazepan-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174994019
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176675069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide?
The IUPAC name of 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) is 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide.
What is the SMILES notation for 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide?
The canonical SMILES for 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide is CSCC(C(F)F)N(C=O)c1cn2c(n1)-c1ccc(NCC(N)=O)cc1OCC2.
What is the InChIKey of 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide?
The InChIKey is SWYCLJLPJRWZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3S/c1-29-9-13(17(19)20)25(10-26)16-8-24-4-5-28-14-6-11(22-7-15(21)27)2-3-12(14)18(24)23-16/h2-3,6,8,10,13,17,22H,4-5,7,9H2,1H3,(H2,21,27).
What are the key properties of 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide?
2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide has a molecular weight of 425.46 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide is sourced from PubChem (CID 146267150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).