N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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

C25H31F3N8O3S — CID 171408510

IUPACN-[4-[9-[4-(azetidin-3-yl)piperazin-1-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(N2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C25H31F3N8O3S/c1-16-10-17(34-2-4-35(5-3-34)18-12-29-13-18)11-20-21(16)39-14-19-22(32-20)30-15-31-23(19)36-6-8-40(38,9-7-36)33-24(37)25(26,27)28/h10-11,15,18,29H,2-9,12-14H2,1H3,(H,30,31,32)
InChIKeyAIHGSRFCPBENNE-UHFFFAOYSA-N
MW580.64 g/mol
LogP1.89
Rot. Bonds3

About N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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 171408510) has the molecular formula C25H31F3N8O3S and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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 CID171408510
Molecular FormulaC25H31F3N8O3S
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC NameN-[4-[9-[4-(azetidin-3-yl)piperazin-1-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(N2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C25H31F3N8O3S/c1-16-10-17(34-2-4-35(5-3-34)18-12-29-13-18)11-20-21(16)39-14-19-22(32-20)30-15-31-23(19)36-6-8-40(38,9-7-36)33-24(37)25(26,27)28/h10-11,15,18,29H,2-9,12-14H2,1H3,(H,30,31,32)
InChIKeyAIHGSRFCPBENNE-UHFFFAOYSA-N
XLogP1.89
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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 171408510) is N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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(N2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2.
What is the InChIKey of N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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 AIHGSRFCPBENNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3S/c1-16-10-17(34-2-4-35(5-3-34)18-12-29-13-18)11-20-21(16)39-14-19-22(32-20)30-15-31-23(19)36-6-8-40(38,9-7-36)33-24(37)25(26,27)28/h10-11,15,18,29H,2-9,12-14H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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-[4-(azetidin-3-yl)piperazin-1-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 580.64 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[4-(azetidin-3-yl)piperazin-1-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 171408510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).