8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol

C22H21F2N5O3S — CID 136933087

IUPAC8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol
SMILESC[C@]1(c2cc(Nc3ncc(F)c4cc(O)cnc34)ccc2F)N=C(N)[C@@]2(C)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C22H21F2N5O3S/c1-21-6-5-17(33(21,31)32)22(2,29-20(21)25)14-7-11(3-4-15(14)23)28-19-18-13(16(24)10-27-19)8-12(30)9-26-18/h3-4,7-10,17,30H,5-6H2,1-2H3,(H2,25,29)(H,27,28)/t17-,21+,22+/m0/s1
InChIKeyLHBKEQZLDGTNKW-MTNREXPMSA-N
MW473.51 g/mol
LogP3.28
Rot. Bonds3

About 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol

8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol (PubChem CID 136933087) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol.

Molecular Properties

Compound Name8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol
PubChem CID136933087
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol
SMILESC[C@]1(c2cc(Nc3ncc(F)c4cc(O)cnc34)ccc2F)N=C(N)[C@@]2(C)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C22H21F2N5O3S/c1-21-6-5-17(33(21,31)32)22(2,29-20(21)25)14-7-11(3-4-15(14)23)28-19-18-13(16(24)10-27-19)8-12(30)9-26-18/h3-4,7-10,17,30H,5-6H2,1-2H3,(H2,25,29)(H,27,28)/t17-,21+,22+/m0/s1
InChIKeyLHBKEQZLDGTNKW-MTNREXPMSA-N
XLogP3.28
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol?
The IUPAC name of 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol (CID 136933087) is 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol.
What is the SMILES notation for 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol?
The canonical SMILES for 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol is C[C@]1(c2cc(Nc3ncc(F)c4cc(O)cnc34)ccc2F)N=C(N)[C@@]2(C)CC[C@@H]1S2(=O)=O.
What is the InChIKey of 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol?
The InChIKey is LHBKEQZLDGTNKW-MTNREXPMSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-21-6-5-17(33(21,31)32)22(2,29-20(21)25)14-7-11(3-4-15(14)23)28-19-18-13(16(24)10-27-19)8-12(30)9-26-18/h3-4,7-10,17,30H,5-6H2,1-2H3,(H2,25,29)(H,27,28)/t17-,21+,22+/m0/s1.
What are the key properties of 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol?
8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol has a molecular weight of 473.51 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol is sourced from PubChem (CID 136933087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).