N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C18H20F3N3O4 — CID 147904208

IUPACN-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCC(F)(F)CC4)cc3OC[C@@H]12
InChIInChI=1S/C18H20F3N3O4/c1-10(25)22-8-16-14-9-27-15-7-12(23-4-2-18(20,21)3-5-23)11(19)6-13(15)24(14)17(26)28-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyIEWFLFWZJRNVIB-HOCLYGCPSA-N
MW399.37 g/mol
LogP2.28
Rot. Bonds3

About N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 147904208) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID147904208
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC NameN-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCC(F)(F)CC4)cc3OC[C@@H]12
InChIInChI=1S/C18H20F3N3O4/c1-10(25)22-8-16-14-9-27-15-7-12(23-4-2-18(20,21)3-5-23)11(19)6-13(15)24(14)17(26)28-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyIEWFLFWZJRNVIB-HOCLYGCPSA-N
XLogP2.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495313
N-[[(3S,3aS)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495307
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495308
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 148219900
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-methylpropanamide
CID 148965893
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclopropanecarboxamide
CID 156495296
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclobutanecarboxamide
CID 156495306
methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate
CID 156532097
N-[[(5S)-3-[(3R)-4-formyl-3-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 12971638
N-[[(5S)-3-[(3R)-4-formyl-3-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 44356015
N-[[(3S,3aS)-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646978
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide
CID 118519597

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 147904208) is N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCC(F)(F)CC4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is IEWFLFWZJRNVIB-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-10(25)22-8-16-14-9-27-15-7-12(23-4-2-18(20,21)3-5-23)11(19)6-13(15)24(14)17(26)28-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,22,25)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 399.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 147904208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).