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

C18H20FN5O4 — CID 139433000

IUPAC2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESCC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C(N)=O
InChIInChI=1S/C18H20FN5O4/c1-10(16(20)25)21-11-2-3-13-14(6-11)27-5-4-23-8-15(22-17(13)23)24-12(7-19)9-28-18(24)26/h2-3,6,8,10,12,21H,4-5,7,9H2,1H3,(H2,20,25)/t10?,12-/m1/s1
InChIKeyIRTAFDFALCVEOW-TVKKRMFBSA-N
MW389.39 g/mol
LogP1.52
Rot. Bonds5

About 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

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 (PubChem CID 139433000) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
PubChem CID139433000
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESCC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C(N)=O
InChIInChI=1S/C18H20FN5O4/c1-10(16(20)25)21-11-2-3-13-14(6-11)27-5-4-23-8-15(22-17(13)23)24-12(7-19)9-28-18(24)26/h2-3,6,8,10,12,21H,4-5,7,9H2,1H3,(H2,20,25)/t10?,12-/m1/s1
InChIKeyIRTAFDFALCVEOW-TVKKRMFBSA-N
XLogP1.52
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 138511072
ethane;4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 145221720
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-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 135123114
(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
(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
(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
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-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174996502
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]amino]propanamide
CID 166662197
(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
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-13-thia-3,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,11-tetraen-12-yl]amino]propanamide
CID 166662072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C(N)=O.
What is the InChIKey of 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?
The InChIKey is IRTAFDFALCVEOW-TVKKRMFBSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-10(16(20)25)21-11-2-3-13-14(6-11)27-5-4-23-8-15(22-17(13)23)24-12(7-19)9-28-18(24)26/h2-3,6,8,10,12,21H,4-5,7,9H2,1H3,(H2,20,25)/t10?,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139433000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).