(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid

C47H49F2N7O9S2 — CID 159852735

IUPAC(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid
SMILESNC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12.O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)c1ccncc1.O=C(O)c1ccncc1
InChIInChI=1S/C24H24FN3O4S.C17H20FN3O3S.C6H5NO2/c25-17-9-19-23(10-18(17)27-15-1-2-16(27)13-33-12-15)31-11-20-22(32-24(30)28(19)20)4-3-21(29)14-5-7-26-8-6-14;18-11-3-13-15(23-6-14-16(5-19)24-17(22)21(13)14)4-12(11)20-9-1-2-10(20)8-25-7-9;8-6(9)5-1-3-7-4-2-5/h5-10,15-16,20,22H,1-4,11-13H2;3-4,9-10,14,16H,1-2,5-8,19H2;1-4H,(H,8,9)/t15?,16?,20-,22-;9?,10?,14-,16-;/m00./s1
InChIKeyNQDLEYCKFHCLDJ-UZOXFXLLSA-N
MW958.08 g/mol
LogP6.79
Rot. Bonds8

About (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid

(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid (PubChem CID 159852735) has the molecular formula C47H49F2N7O9S2 and a molecular weight of 958.08 g/mol. Its IUPAC name is (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid
PubChem CID159852735
Molecular FormulaC47H49F2N7O9S2
Molecular Weight958.08 g/mol
Exact Mass957.30
IUPAC Name(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid
SMILESNC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12.O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)c1ccncc1.O=C(O)c1ccncc1
InChIInChI=1S/C24H24FN3O4S.C17H20FN3O3S.C6H5NO2/c25-17-9-19-23(10-18(17)27-15-1-2-16(27)13-33-12-15)31-11-20-22(32-24(30)28(19)20)4-3-21(29)14-5-7-26-8-6-14;18-11-3-13-15(23-6-14-16(5-19)24-17(22)21(13)14)4-12(11)20-9-1-2-10(20)8-25-7-9;8-6(9)5-1-3-7-4-2-5/h5-10,15-16,20,22H,1-4,11-13H2;3-4,9-10,14,16H,1-2,5-8,19H2;1-4H,(H,8,9)/t15?,16?,20-,22-;9?,10?,14-,16-;/m00./s1
InChIKeyNQDLEYCKFHCLDJ-UZOXFXLLSA-N
XLogP6.79
TPSA190.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.08
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid?
The IUPAC name of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid (CID 159852735) is (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid.
What is the SMILES notation for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid?
The canonical SMILES for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid is NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12.O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)c1ccncc1.O=C(O)c1ccncc1.
What is the InChIKey of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid?
The InChIKey is NQDLEYCKFHCLDJ-UZOXFXLLSA-N. The full InChI is InChI=1S/C24H24FN3O4S.C17H20FN3O3S.C6H5NO2/c25-17-9-19-23(10-18(17)27-15-1-2-16(27)13-33-12-15)31-11-20-22(32-24(30)28(19)20)4-3-21(29)14-5-7-26-8-6-14;18-11-3-13-15(23-6-14-16(5-19)24-17(22)21(13)14)4-12(11)20-9-1-2-10(20)8-25-7-9;8-6(9)5-1-3-7-4-2-5/h5-10,15-16,20,22H,1-4,11-13H2;3-4,9-10,14,16H,1-2,5-8,19H2;1-4H,(H,8,9)/t15?,16?,20-,22-;9?,10?,14-,16-;/m00./s1.
What are the key properties of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid?
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid has a molecular weight of 958.08 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid is sourced from PubChem (CID 159852735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).