2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone

C21H23FN4O4S — CID 157134801

IUPAC2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(F)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@H]1CCO2
InChIInChI=1S/C21H23FN4O4S/c1-12-8-14(22)11-24-19(12)16(27)10-13-4-5-17-15(9-13)21(2)18(6-7-30-17)31(28,29)26(3)20(23)25-21/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,23,25)/t18-,21-/m1/s1
InChIKeyGGVOPTUDTNMRLD-WIYYLYMNSA-N
MW446.50 g/mol
LogP1.91
Rot. Bonds3

About 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone

2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone (PubChem CID 157134801) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
PubChem CID157134801
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(F)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@H]1CCO2
InChIInChI=1S/C21H23FN4O4S/c1-12-8-14(22)11-24-19(12)16(27)10-13-4-5-17-15(9-13)21(2)18(6-7-30-17)31(28,29)26(3)20(23)25-21/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,23,25)/t18-,21-/m1/s1
InChIKeyGGVOPTUDTNMRLD-WIYYLYMNSA-N
XLogP1.91
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(3,5-difluoro-2-pyridinyl)ethanone
CID 157476956
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone
CID 147780016
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-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]pyridine-2-carboxamide
CID 121264054
N-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 121264053
(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine
CID 160882900
2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
CID 158937338
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
(4aS,11bR)-10-N-(2-methoxypyrido[3,4-b]pyrazin-5-yl)-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazine-2,10-diamine
CID 121264065
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone (CID 157134801) is 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone is Cc1cc(F)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@H]1CCO2.
What is the InChIKey of 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone?
The InChIKey is GGVOPTUDTNMRLD-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-12-8-14(22)11-24-19(12)16(27)10-13-4-5-17-15(9-13)21(2)18(6-7-30-17)31(28,29)26(3)20(23)25-21/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,23,25)/t18-,21-/m1/s1.
What are the key properties of 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone?
2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone has a molecular weight of 446.50 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 157134801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).