difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate

C30H36F6N2O6 — CID 143456231

IUPACdifluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(C)c2cc(OC(F)(F)F)ccc2N2C1=NCC(C)=C2CF.COc1cccc(C)c1OC.FCF
InChIInChI=1S/C20H22F4N2O4.C9H12O2.CH2F2/c1-4-28-18(27)8-17-19-25-10-11(2)16(9-21)26(19)15-6-5-13(30-20(22,23)24)7-14(15)12(3)29-17;1-7-5-4-6-8(10-2)9(7)11-3;2-1-3/h5-7,12,17H,4,8-10H2,1-3H3;4-6H,1-3H3;1H2/t12?,17-;;/m0../s1
InChIKeyAMXXNSVMZIQOPM-ARDSSANDSA-N
MW634.61 g/mol
LogP7.36
Rot. Bonds7

About difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate

difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate (PubChem CID 143456231) has the molecular formula C30H36F6N2O6 and a molecular weight of 634.61 g/mol. Its IUPAC name is difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate.

Molecular Properties

Compound Namedifluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate
PubChem CID143456231
Molecular FormulaC30H36F6N2O6
Molecular Weight634.61 g/mol
Exact Mass634.25
IUPAC Namedifluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(C)c2cc(OC(F)(F)F)ccc2N2C1=NCC(C)=C2CF.COc1cccc(C)c1OC.FCF
InChIInChI=1S/C20H22F4N2O4.C9H12O2.CH2F2/c1-4-28-18(27)8-17-19-25-10-11(2)16(9-21)26(19)15-6-5-13(30-20(22,23)24)7-14(15)12(3)29-17;1-7-5-4-6-8(10-2)9(7)11-3;2-1-3/h5-7,12,17H,4,8-10H2,1-3H3;4-6H,1-3H3;1H2/t12?,17-;;/m0../s1
InChIKeyAMXXNSVMZIQOPM-ARDSSANDSA-N
XLogP7.36
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate 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 difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate?
The IUPAC name of difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate (CID 143456231) is difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate.
What is the SMILES notation for difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate?
The canonical SMILES for difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate is CCOC(=O)C[C@@H]1OC(C)c2cc(OC(F)(F)F)ccc2N2C1=NCC(C)=C2CF.COc1cccc(C)c1OC.FCF.
What is the InChIKey of difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate?
The InChIKey is AMXXNSVMZIQOPM-ARDSSANDSA-N. The full InChI is InChI=1S/C20H22F4N2O4.C9H12O2.CH2F2/c1-4-28-18(27)8-17-19-25-10-11(2)16(9-21)26(19)15-6-5-13(30-20(22,23)24)7-14(15)12(3)29-17;1-7-5-4-6-8(10-2)9(7)11-3;2-1-3/h5-7,12,17H,4,8-10H2,1-3H3;4-6H,1-3H3;1H2/t12?,17-;;/m0../s1.
What are the key properties of difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate?
difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate has a molecular weight of 634.61 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;1,2-dimethoxy-3-methylbenzene;ethyl 2-[(5S)-1-(fluoromethyl)-2,7-dimethyl-9-(trifluoromethoxy)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetate is sourced from PubChem (CID 143456231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).