8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile

C24H23FN6O3S — CID 121266604

IUPAC8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@]2(C)c3cc(Nc4ncc(F)c5cc(C#N)cnc45)ccc3OCC[C@H]2S1(=O)=O
InChIInChI=1S/C24H23FN6O3S/c1-23(2)22(27)31-24(3)16-9-14(4-5-18(16)34-7-6-19(24)35(23,32)33)30-21-20-15(17(25)12-29-21)8-13(10-26)11-28-20/h4-5,8-9,11-12,19H,6-7H2,1-3H3,(H2,27,31)(H,29,30)/t19-,24-/m1/s1
InChIKeySRLZYXQYONIFIS-NTKDMRAZSA-N
MW494.55 g/mol
LogP3.31
Rot. Bonds2

About 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile

8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (PubChem CID 121266604) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
PubChem CID121266604
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@]2(C)c3cc(Nc4ncc(F)c5cc(C#N)cnc45)ccc3OCC[C@H]2S1(=O)=O
InChIInChI=1S/C24H23FN6O3S/c1-23(2)22(27)31-24(3)16-9-14(4-5-18(16)34-7-6-19(24)35(23,32)33)30-21-20-15(17(25)12-29-21)8-13(10-26)11-28-20/h4-5,8-9,11-12,19H,6-7H2,1-3H3,(H2,27,31)(H,29,30)/t19-,24-/m1/s1
InChIKeySRLZYXQYONIFIS-NTKDMRAZSA-N
XLogP3.31
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (CID 121266604) is 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is CC1(C)C(N)=N[C@]2(C)c3cc(Nc4ncc(F)c5cc(C#N)cnc45)ccc3OCC[C@H]2S1(=O)=O.
What is the InChIKey of 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The InChIKey is SRLZYXQYONIFIS-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-23(2)22(27)31-24(3)16-9-14(4-5-18(16)34-7-6-19(24)35(23,32)33)30-21-20-15(17(25)12-29-21)8-13(10-26)11-28-20/h4-5,8-9,11-12,19H,6-7H2,1-3H3,(H2,27,31)(H,29,30)/t19-,24-/m1/s1.
What are the key properties of 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile has a molecular weight of 494.55 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 121266604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).