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

C20H19ClF3N5O4S — CID 130384112

IUPACN-[(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
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(C(F)(F)F)cc4Cl)ccc3OCCC2S1(=O)=O
InChIInChI=1S/C20H19ClF3N5O4S/c1-19-12-8-11(27-17(30)16-13(21)7-10(9-26-16)20(22,23)24)3-4-14(12)33-6-5-15(19)34(31,32)29(2)18(25)28-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,25,28)(H,27,30)/t15?,19-/m1/s1
InChIKeyJRIDJYOHMNMXJY-XCWJXAQQSA-N
MW517.92 g/mol
LogP2.96
Rot. Bonds2

About 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

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 (PubChem CID 130384112) has the molecular formula C20H19ClF3N5O4S and a molecular weight of 517.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID130384112
Molecular FormulaC20H19ClF3N5O4S
Molecular Weight517.92 g/mol
Exact Mass517.08
IUPAC NameN-[(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
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(C(F)(F)F)cc4Cl)ccc3OCCC2S1(=O)=O
InChIInChI=1S/C20H19ClF3N5O4S/c1-19-12-8-11(27-17(30)16-13(21)7-10(9-26-16)20(22,23)24)3-4-14(12)33-6-5-15(19)34(31,32)29(2)18(25)28-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,25,28)(H,27,30)/t15?,19-/m1/s1
InChIKeyJRIDJYOHMNMXJY-XCWJXAQQSA-N
XLogP2.96
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-[(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
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 54576280
N-[3-[(1R,5R)-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]-3,5-dichloropyridine-2-carboxamide
CID 126583823
N-[3-[(3R)-5-amino-3-methyl-1,4-oxazepan-3-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 90146296
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
(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]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 121266553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(C(F)(F)F)cc4Cl)ccc3OCCC2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is JRIDJYOHMNMXJY-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4S/c1-19-12-8-11(27-17(30)16-13(21)7-10(9-26-16)20(22,23)24)3-4-14(12)33-6-5-15(19)34(31,32)29(2)18(25)28-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,25,28)(H,27,30)/t15?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.92 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).