acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C24H23ClF4N2O3 — CID 143455583

About acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455583) has the molecular formula C24H23ClF4N2O3 and a molecular weight of 498.90 g/mol. Its IUPAC name is acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

• Compound Name: acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• PubChem CID: 143455583
• Molecular Formula: C24H23ClF4N2O3
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.13
• IUPAC Name: acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
• SMILES: CC(=O)O.CC1=C(C(F)(F)F)N2C(=NC1)C(C)O[C@H](c1cccc(F)c1C)c1cc(Cl)ccc12
• InChI: InChI=1S/C22H19ClF4N2O.C2H4O2/c1-11-10-28-21-13(3)30-19(15-5-4-6-17(24)12(15)2)16-9-14(23)7-8-18(16)29(21)20(11)22(25,26)27;1-2(3)4/h4-9,13,19H,10H2,1-3H3;1H3,(H,3,4)/t13?,19-;/m1./s1
• InChIKey: QXDWCFFFOPSZDH-GCARXRRQSA-N
• XLogP: 6.44
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The IUPAC name of acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455583) is acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

What is the SMILES notation for acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The canonical SMILES for acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is CC(=O)O.CC1=C(C(F)(F)F)N2C(=NC1)C(C)O[C@H](c1cccc(F)c1C)c1cc(Cl)ccc12.

What is the InChIKey of acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

The InChIKey is QXDWCFFFOPSZDH-GCARXRRQSA-N. The full InChI is InChI=1S/C22H19ClF4N2O.C2H4O2/c1-11-10-28-21-13(3)30-19(15-5-4-6-17(24)12(15)2)16-9-14(23)7-8-18(16)29(21)20(11)22(25,26)27;1-2(3)4/h4-9,13,19H,10H2,1-3H3;1H3,(H,3,4)/t13?,19-;/m1./s1.

What are the key properties of acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?

acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 498.90 g/mol, XLogP of 6.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).