N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

C26H32F3N7O3S — CID 164545828

IUPACN-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C26H32F3N7O3S/c1-16-10-18(17-2-4-35(5-3-17)19-12-30-13-19)11-21-22(16)39-14-20-23(33-21)31-15-32-24(20)36-6-8-40(38,9-7-36)34-25(37)26(27,28)29/h10-11,15,17,19,30H,2-9,12-14H2,1H3,(H,31,32,33)
InChIKeyYOSFBLJDXXZWNB-UHFFFAOYSA-N
MW579.65 g/mol
LogP2.95
Rot. Bonds3

About N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 164545828) has the molecular formula C26H32F3N7O3S and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
PubChem CID164545828
Molecular FormulaC26H32F3N7O3S
Molecular Weight579.65 g/mol
Exact Mass579.22
IUPAC NameN-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C26H32F3N7O3S/c1-16-10-18(17-2-4-35(5-3-17)19-12-30-13-19)11-21-22(16)39-14-20-23(33-21)31-15-32-24(20)36-6-8-40(38,9-7-36)34-25(37)26(27,28)29/h10-11,15,17,19,30H,2-9,12-14H2,1H3,(H,31,32,33)
InChIKeyYOSFBLJDXXZWNB-UHFFFAOYSA-N
XLogP2.95
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (CID 164545828) is N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is Cc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2.
What is the InChIKey of N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is YOSFBLJDXXZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3S/c1-16-10-18(17-2-4-35(5-3-17)19-12-30-13-19)11-21-22(16)39-14-20-23(33-21)31-15-32-24(20)36-6-8-40(38,9-7-36)34-25(37)26(27,28)29/h10-11,15,17,19,30H,2-9,12-14H2,1H3,(H,31,32,33).
What are the key properties of N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 579.65 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).