2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene

C27H32F4N2O4 — CID 143456136

IUPAC2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene
SMILESCC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC=O)OCc1cc(F)ccc12.CCOC.COc1ccccc1C
InChIInChI=1S/C16H14F4N2O2.C8H10O.C3H8O/c1-9-7-21-15-13(4-5-23)24-8-10-6-11(17)2-3-12(10)22(15)14(9)16(18,19)20;1-7-5-3-4-6-8(7)9-2;1-3-4-2/h2-3,5-6,13H,4,7-8H2,1H3;3-6H,1-2H3;3H2,1-2H3/t13-;;/m0../s1
InChIKeyUKPVLOOULINIHT-GXKRWWSZSA-N
MW524.56 g/mol
LogP6.02
Rot. Bonds4

About 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene

2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene (PubChem CID 143456136) has the molecular formula C27H32F4N2O4 and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene
PubChem CID143456136
Molecular FormulaC27H32F4N2O4
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene
SMILESCC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC=O)OCc1cc(F)ccc12.CCOC.COc1ccccc1C
InChIInChI=1S/C16H14F4N2O2.C8H10O.C3H8O/c1-9-7-21-15-13(4-5-23)24-8-10-6-11(17)2-3-12(10)22(15)14(9)16(18,19)20;1-7-5-3-4-6-8(7)9-2;1-3-4-2/h2-3,5-6,13H,4,7-8H2,1H3;3-6H,1-2H3;3H2,1-2H3/t13-;;/m0../s1
InChIKeyUKPVLOOULINIHT-GXKRWWSZSA-N
XLogP6.02
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene?
The IUPAC name of 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene (CID 143456136) is 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene.
What is the SMILES notation for 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene?
The canonical SMILES for 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene is CC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC=O)OCc1cc(F)ccc12.CCOC.COc1ccccc1C.
What is the InChIKey of 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene?
The InChIKey is UKPVLOOULINIHT-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H14F4N2O2.C8H10O.C3H8O/c1-9-7-21-15-13(4-5-23)24-8-10-6-11(17)2-3-12(10)22(15)14(9)16(18,19)20;1-7-5-3-4-6-8(7)9-2;1-3-4-2/h2-3,5-6,13H,4,7-8H2,1H3;3-6H,1-2H3;3H2,1-2H3/t13-;;/m0../s1.
What are the key properties of 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene?
2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene has a molecular weight of 524.56 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetaldehyde;methoxyethane;1-methoxy-2-methylbenzene is sourced from PubChem (CID 143456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).