N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide

C23H26FN5O4S — CID 121266538

IUPACN-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(O)(O)[C@]1(F)CCO2
InChIInChI=1S/C23H26FN5O4S/c1-13-9-14(11-25)12-27-18(13)19(30)28-15-5-6-17-16(10-15)22(4)23(24,7-8-33-17)34(31,32)21(2,3)20(26)29-22/h5-6,9-10,12,31-32H,7-8H2,1-4H3,(H2,26,29)(H,28,30)/t22-,23-/m1/s1
InChIKeyAANFGBIKSNMCEM-DHIUTWEWSA-N
MW487.56 g/mol
LogP4.08
Rot. Bonds2

About N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide

N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 121266538) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID121266538
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC NameN-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(O)(O)[C@]1(F)CCO2
InChIInChI=1S/C23H26FN5O4S/c1-13-9-14(11-25)12-27-18(13)19(30)28-15-5-6-17-16(10-15)22(4)23(24,7-8-33-17)34(31,32)21(2,3)20(26)29-22/h5-6,9-10,12,31-32H,7-8H2,1-4H3,(H2,26,29)(H,28,30)/t22-,23-/m1/s1
InChIKeyAANFGBIKSNMCEM-DHIUTWEWSA-N
XLogP4.08
TPSA153.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

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-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123485390
N-[(2R)-4-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 130383961
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
CID 130365603
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466
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]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(1R,6S,7S)-4-amino-6-(difluoromethyl)-3-oxa-2,5-diazabicyclo[5.1.0]oct-4-en-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755017
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126693378

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide (CID 121266538) is N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(O)(O)[C@]1(F)CCO2.
What is the InChIKey of N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is AANFGBIKSNMCEM-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-13-9-14(11-25)12-27-18(13)19(30)28-15-5-6-17-16(10-15)22(4)23(24,7-8-33-17)34(31,32)21(2,3)20(26)29-22/h5-6,9-10,12,31-32H,7-8H2,1-4H3,(H2,26,29)(H,28,30)/t22-,23-/m1/s1.
What are the key properties of N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 4.08, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 121266538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).