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

C18H18F3N5O4 — CID 146267154

IUPAC(2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-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)OC[C@H]3C(F)(F)F)cc1-2)C(N)=O
InChIInChI=1S/C18H18F3N5O4/c1-9(16(22)27)23-10-2-3-11-12-7-15(24-25(12)4-5-29-13(11)6-10)26-14(18(19,20)21)8-30-17(26)28/h2-3,6-7,9,14,23H,4-5,8H2,1H3,(H2,22,27)/t9-,14-/m0/s1
InChIKeyJXXPIPDBBPDQEO-XPTSAGLGSA-N
MW425.37 g/mol
LogP2.12
Rot. Bonds4

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

(2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 146267154) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-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-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide
PubChem CID146267154
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name(2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-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)OC[C@H]3C(F)(F)F)cc1-2)C(N)=O
InChIInChI=1S/C18H18F3N5O4/c1-9(16(22)27)23-10-2-3-11-12-7-15(24-25(12)4-5-29-13(11)6-10)26-14(18(19,20)21)8-30-17(26)28/h2-3,6-7,9,14,23H,4-5,8H2,1H3,(H2,22,27)/t9-,14-/m0/s1
InChIKeyJXXPIPDBBPDQEO-XPTSAGLGSA-N
XLogP2.12
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-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-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 146267154) is (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-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-[(4S)-2-oxo-4-(trifluoromethyl)-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-[(4S)-2-oxo-4-(trifluoromethyl)-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)OC[C@H]3C(F)(F)F)cc1-2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The InChIKey is JXXPIPDBBPDQEO-XPTSAGLGSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-9(16(22)27)23-10-2-3-11-12-7-15(24-25(12)4-5-29-13(11)6-10)26-14(18(19,20)21)8-30-17(26)28/h2-3,6-7,9,14,23H,4-5,8H2,1H3,(H2,22,27)/t9-,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide?
(2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 425.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 146267154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).