(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C24H23F5N2O2 — CID 143456214

IUPAC(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(C)(F)F)N3c3ccc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C24H23F5N2O2/c1-13-11-30-20-12-33-21(16-6-5-7-19(32-4)14(16)2)17-10-15(24(27,28)29)8-9-18(17)31(20)22(13)23(3,25)26/h5-10,21H,11-12H2,1-4H3/t21-/m1/s1
InChIKeyAYCZORZUIWRHRD-OAQYLSRUSA-N
MW466.45 g/mol
LogP6.29
Rot. Bonds3

About (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143456214) has the molecular formula C24H23F5N2O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143456214
Molecular FormulaC24H23F5N2O2
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Name(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(C)(F)F)N3c3ccc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C24H23F5N2O2/c1-13-11-30-20-12-33-21(16-6-5-7-19(32-4)14(16)2)17-10-15(24(27,28)29)8-9-18(17)31(20)22(13)23(3,25)26/h5-10,21H,11-12H2,1-4H3/t21-/m1/s1
InChIKeyAYCZORZUIWRHRD-OAQYLSRUSA-N
XLogP6.29
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143456214) is (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is COc1cccc([C@H]2OCC3=NCC(C)=C(C(C)(F)F)N3c3ccc(C(F)(F)F)cc32)c1C.
What is the InChIKey of (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is AYCZORZUIWRHRD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F5N2O2/c1-13-11-30-20-12-33-21(16-6-5-7-19(32-4)14(16)2)17-10-15(24(27,28)29)8-9-18(17)31(20)22(13)23(3,25)26/h5-10,21H,11-12H2,1-4H3/t21-/m1/s1.
What are the key properties of (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
(7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 466.45 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-(1,1-difluoroethyl)-7-(3-methoxy-2-methylphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143456214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).