8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol

C22H23FN6O3S — CID 137017597

IUPAC8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol
SMILESC[C@@]1(c2cc(Nc3nccc4cc(O)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
InChIKeyKUEIENKSQXRQDS-VXKWHMMOSA-N
MW470.53 g/mol
LogP2.78
Rot. Bonds4

About 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol

8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol (PubChem CID 137017597) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol.

Molecular Properties

Compound Name8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol
PubChem CID137017597
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol
SMILESC[C@@]1(c2cc(Nc3nccc4cc(O)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
InChIKeyKUEIENKSQXRQDS-VXKWHMMOSA-N
XLogP2.78
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol?
The IUPAC name of 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol (CID 137017597) is 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol.
What is the SMILES notation for 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol?
The canonical SMILES for 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol is C[C@@]1(c2cc(Nc3nccc4cc(O)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol?
The InChIKey is KUEIENKSQXRQDS-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1.
What are the key properties of 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol?
8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol has a molecular weight of 470.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]amino]-1,7-naphthyridin-3-ol is sourced from PubChem (CID 137017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).