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

C25H25FN6O3S — CID 90307358

IUPAC8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](CF)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4cc(C#N)cnc34)ccc2O1
InChIInChI=1S/C25H25FN6O3S/c1-14-8-20-25(13-26,32-23(28)24(2,3)36(20,33)34)18-10-17(4-5-19(18)35-14)31-22-21-16(6-7-29-22)9-15(11-27)12-30-21/h4-7,9-10,12,14,20H,8,13H2,1-3H3,(H2,28,32)(H,29,31)/t14-,20+,25+/m0/s1
InChIKeyFBXPROAJUNSYMV-ZTPWUFSZSA-N
MW508.58 g/mol
LogP3.51
Rot. Bonds3

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

8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile (PubChem CID 90307358) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile
PubChem CID90307358
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](CF)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4cc(C#N)cnc34)ccc2O1
InChIInChI=1S/C25H25FN6O3S/c1-14-8-20-25(13-26,32-23(28)24(2,3)36(20,33)34)18-10-17(4-5-19(18)35-14)31-22-21-16(6-7-29-22)9-15(11-27)12-30-21/h4-7,9-10,12,14,20H,8,13H2,1-3H3,(H2,28,32)(H,29,31)/t14-,20+,25+/m0/s1
InChIKeyFBXPROAJUNSYMV-ZTPWUFSZSA-N
XLogP3.51
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile (CID 90307358) is 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile is C[C@H]1C[C@@H]2[C@](CF)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4cc(C#N)cnc34)ccc2O1.
What is the InChIKey of 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is FBXPROAJUNSYMV-ZTPWUFSZSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-14-8-20-25(13-26,32-23(28)24(2,3)36(20,33)34)18-10-17(4-5-19(18)35-14)31-22-21-16(6-7-29-22)9-15(11-27)12-30-21/h4-7,9-10,12,14,20H,8,13H2,1-3H3,(H2,28,32)(H,29,31)/t14-,20+,25+/m0/s1.
What are the key properties of 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile?
8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 508.58 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]amino]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 90307358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).