(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide

C18H19F2N5O4 — CID 166662083

IUPAC(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCn1nc(N3C(=O)OCC3C(F)F)cc1-2)C(N)=O
InChIInChI=1S/C18H19F2N5O4/c1-9(17(21)26)22-10-2-3-11-12-7-15(23-24(12)4-5-28-14(11)6-10)25-13(16(19)20)8-29-18(25)27/h2-3,6-7,9,13,16,22H,4-5,8H2,1H3,(H2,21,26)/t9-,13?/m0/s1
InChIKeyWMLTTYHUXUSRLJ-LLTODGECSA-N
MW407.38 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide

(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 166662083) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide
PubChem CID166662083
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCn1nc(N3C(=O)OCC3C(F)F)cc1-2)C(N)=O
InChIInChI=1S/C18H19F2N5O4/c1-9(17(21)26)22-10-2-3-11-12-7-15(23-24(12)4-5-28-14(11)6-10)25-13(16(19)20)8-29-18(25)27/h2-3,6-7,9,13,16,22H,4-5,8H2,1H3,(H2,21,26)/t9-,13?/m0/s1
InChIKeyWMLTTYHUXUSRLJ-LLTODGECSA-N
XLogP1.82
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 166662172
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-[[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
(2R)-2-methyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]propanamide
CID 158528317
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
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-[[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
(2R)-3-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159094691
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 166662083) is (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide is C[C@H](Nc1ccc2c(c1)OCCn1nc(N3C(=O)OCC3C(F)F)cc1-2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The InChIKey is WMLTTYHUXUSRLJ-LLTODGECSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c1-9(17(21)26)22-10-2-3-11-12-7-15(23-24(12)4-5-28-14(11)6-10)25-13(16(19)20)8-29-18(25)27/h2-3,6-7,9,13,16,22H,4-5,8H2,1H3,(H2,21,26)/t9-,13?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 407.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 166662083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).