acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane

C30H40ClF3N2O4 — CID 143455675

About acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane

acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane (PubChem CID 143455675) has the molecular formula C30H40ClF3N2O4 and a molecular weight of 585.11 g/mol. Its IUPAC name is acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane.

Molecular Properties

• Compound Name: acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane
• PubChem CID: 143455675
• Molecular Formula: C30H40ClF3N2O4
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.26
• IUPAC Name: acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane
• SMILES: CC.CC(=O)O.CCCC.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3c(Cl)cccc32)c1C
• InChI: InChI=1S/C22H20ClF3N2O2.C4H10.C2H4O2.C2H6/c1-12-10-27-18-11-30-20(14-6-5-9-17(29-3)13(14)2)15-7-4-8-16(23)19(15)28(18)21(12)22(24,25)26;1-3-4-2;1-2(3)4;1-2/h4-9,20H,10-11H2,1-3H3;3-4H2,1-2H3;1H3,(H,3,4);1-2H3/t20-;;;/m1.../s1
• InChIKey: OELXNEDJVPUEFG-BOPOOPDGSA-N
• XLogP: 8.75
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane?

The IUPAC name of acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane (CID 143455675) is acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane.

What is the SMILES notation for acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane?

The canonical SMILES for acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane is CC.CC(=O)O.CCCC.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3c(Cl)cccc32)c1C.

What is the InChIKey of acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane?

The InChIKey is OELXNEDJVPUEFG-BOPOOPDGSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2.C4H10.C2H4O2.C2H6/c1-12-10-27-18-11-30-20(14-6-5-9-17(29-3)13(14)2)15-7-4-8-16(23)19(15)28(18)21(12)22(24,25)26;1-3-4-2;1-2(3)4;1-2/h4-9,20H,10-11H2,1-3H3;3-4H2,1-2H3;1H3,(H,3,4);1-2H3/t20-;;;/m1.../s1.

What are the key properties of acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane?

acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane has a molecular weight of 585.11 g/mol, XLogP of 8.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;butane;(7R)-11-chloro-7-(3-methoxy-2-methylphenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane is sourced from PubChem (CID 143455675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).