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

C23H27F3N6O3S — CID 164545501

IUPAC2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide
SMILESCc1cc(C2CCNCC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C23H27F3N6O3S/c1-14-10-16(15-2-4-27-5-3-15)11-18-19(14)35-12-17-20(30-18)28-13-29-21(17)32-6-8-36(34,9-7-32)31-22(33)23(24,25)26/h10-11,13,15,27H,2-9,12H2,1H3,(H,28,29,30)
InChIKeyVRSOFMAPJUXBEG-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.26
Rot. Bonds2

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

2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide (PubChem CID 164545501) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide
PubChem CID164545501
Molecular FormulaC23H27F3N6O3S
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide
SMILESCc1cc(C2CCNCC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2
InChIInChI=1S/C23H27F3N6O3S/c1-14-10-16(15-2-4-27-5-3-15)11-18-19(14)35-12-17-20(30-18)28-13-29-21(17)32-6-8-36(34,9-7-32)31-22(33)23(24,25)26/h10-11,13,15,27H,2-9,12H2,1H3,(H,28,29,30)
InChIKeyVRSOFMAPJUXBEG-UHFFFAOYSA-N
XLogP3.26
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide (CID 164545501) is 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide is Cc1cc(C2CCNCC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=NC(=O)C(F)(F)F)CC1)N2.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide?
The InChIKey is VRSOFMAPJUXBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-14-10-16(15-2-4-27-5-3-15)11-18-19(14)35-12-17-20(30-18)28-13-29-21(17)32-6-8-36(34,9-7-32)31-22(33)23(24,25)26/h10-11,13,15,27H,2-9,12H2,1H3,(H,28,29,30).
What are the key properties of 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide?
2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide has a molecular weight of 524.57 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide is sourced from PubChem (CID 164545501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).