tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate

C28H35F3N6O5S — CID 164545464

IUPACtert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C28H35F3N6O5S/c1-17-13-19(18-5-7-37(8-6-18)26(39)42-27(2,3)4)14-21-22(17)41-15-20-23(34-21)32-16-33-24(20)36-9-11-43(40,12-10-36)35-25(38)28(29,30)31/h13-14,16,18H,5-12,15H2,1-4H3,(H,32,33,34)
InChIKeyPIXWTSMAMWBQHH-UHFFFAOYSA-N
MW624.69 g/mol
LogP4.91
Rot. Bonds2

About tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 164545464) has the molecular formula C28H35F3N6O5S and a molecular weight of 624.69 g/mol. Its IUPAC name is tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate
PubChem CID164545464
Molecular FormulaC28H35F3N6O5S
Molecular Weight624.69 g/mol
Exact Mass624.23
IUPAC Nametert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C28H35F3N6O5S/c1-17-13-19(18-5-7-37(8-6-18)26(39)42-27(2,3)4)14-21-22(17)41-15-20-23(34-21)32-16-33-24(20)36-9-11-43(40,12-10-36)35-25(38)28(29,30)31/h13-14,16,18H,5-12,15H2,1-4H3,(H,32,33,34)
InChIKeyPIXWTSMAMWBQHH-UHFFFAOYSA-N
XLogP4.91
TPSA126.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate (CID 164545464) is tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2.
What is the InChIKey of tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is PIXWTSMAMWBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O5S/c1-17-13-19(18-5-7-37(8-6-18)26(39)42-27(2,3)4)14-21-22(17)41-15-20-23(34-21)32-16-33-24(20)36-9-11-43(40,12-10-36)35-25(38)28(29,30)31/h13-14,16,18H,5-12,15H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).