(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

C17H18F2N6O4 — CID 166662197

IUPAC(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
SMILESC[C@H](Nc1cnc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C17H18F2N6O4/c1-8(15(20)26)22-9-4-11-13(21-5-9)16-23-12(6-24(16)2-3-28-11)25-10(14(18)19)7-29-17(25)27/h4-6,8,10,14,22H,2-3,7H2,1H3,(H2,20,26)/t8-,10?/m0/s1
InChIKeyHUMWMHTWBHKWAH-PEHGTWAWSA-N
MW408.37 g/mol
LogP1.21
Rot. Bonds5

About (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

(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 (PubChem CID 166662197) has the molecular formula C17H18F2N6O4 and a molecular weight of 408.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166662197
Molecular FormulaC17H18F2N6O4
Molecular Weight408.37 g/mol
Exact Mass408.14
IUPAC Name(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
SMILESC[C@H](Nc1cnc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C17H18F2N6O4/c1-8(15(20)26)22-9-4-11-13(21-5-9)16-23-12(6-24(16)2-3-28-11)25-10(14(18)19)7-29-17(25)27/h4-6,8,10,14,22H,2-3,7H2,1H3,(H2,20,26)/t8-,10?/m0/s1
InChIKeyHUMWMHTWBHKWAH-PEHGTWAWSA-N
XLogP1.21
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-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 176524787
(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
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
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
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-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 166662083
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524737
(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide
CID 176524791
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Nc1cnc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O.
What is the InChIKey of (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?
The InChIKey is HUMWMHTWBHKWAH-PEHGTWAWSA-N. The full InChI is InChI=1S/C17H18F2N6O4/c1-8(15(20)26)22-9-4-11-13(21-5-9)16-23-12(6-24(16)2-3-28-11)25-10(14(18)19)7-29-17(25)27/h4-6,8,10,14,22H,2-3,7H2,1H3,(H2,20,26)/t8-,10?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).