N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

C23H27F3N4O4S — CID 121266537

IUPACN-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(O)O)c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2O1
InChIInChI=1S/C23H27F3N4O4S/c1-12-9-18-22(4,30-20(27)21(2,3)35(18,32)33)15-10-14(6-8-17(15)34-12)29-19(31)16-7-5-13(11-28-16)23(24,25)26/h5-8,10-12,18,32-33H,9H2,1-4H3,(H2,27,30)(H,29,31)/t12-,18+,22+/m0/s1
InChIKeyZEBBXUIZEMKQDZ-IUIBJCPJSA-N
MW512.55 g/mol
LogP5.01
Rot. Bonds2

About N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 121266537) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID121266537
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC NameN-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(O)O)c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2O1
InChIInChI=1S/C23H27F3N4O4S/c1-12-9-18-22(4,30-20(27)21(2,3)35(18,32)33)15-10-14(6-8-17(15)34-12)29-19(31)16-7-5-13(11-28-16)23(24,25)26/h5-8,10-12,18,32-33H,9H2,1-4H3,(H2,27,30)(H,29,31)/t12-,18+,22+/m0/s1
InChIKeyZEBBXUIZEMKQDZ-IUIBJCPJSA-N
XLogP5.01
TPSA130.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 77107285
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-chloro-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89095031
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
N-[(11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 130384112
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556
N-(3-amino-4-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908271
N-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87184898
N-[3-[(3R,6S)-5-amino-6-(1,2-dihydropyridin-6-yl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89094920
N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 71468771
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 121266553

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 121266537) is N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(O)O)c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2O1.
What is the InChIKey of N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZEBBXUIZEMKQDZ-IUIBJCPJSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-12-9-18-22(4,30-20(27)21(2,3)35(18,32)33)15-10-14(6-8-17(15)34-12)29-19(31)16-7-5-13(11-28-16)23(24,25)26/h5-8,10-12,18,32-33H,9H2,1-4H3,(H2,27,30)(H,29,31)/t12-,18+,22+/m0/s1.
What are the key properties of N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 5.01, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 121266537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).