(7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate

C26H29ClF4N2O4 — CID 143455711

About (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate

(7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate (PubChem CID 143455711) has the molecular formula C26H29ClF4N2O4 and a molecular weight of 544.97 g/mol. Its IUPAC name is (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate.

Molecular Properties

• Compound Name: (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate
• PubChem CID: 143455711
• Molecular Formula: C26H29ClF4N2O4
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.18
• IUPAC Name: (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate
• SMILES: CC.CCOC=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(F)cc32)c1Cl
• InChI: InChI=1S/C21H17ClF4N2O2.C3H6O2.C2H6/c1-11-9-27-17-10-30-19(13-4-3-5-16(29-2)18(13)22)14-8-12(23)6-7-15(14)28(17)20(11)21(24,25)26;1-2-5-3-4;1-2/h3-8,19H,9-10H2,1-2H3;3H,2H2,1H3;1-2H3/t19-;;/m1../s1
• InChIKey: HIXPWDYVAJWDCU-JQDLGSOUSA-N
• XLogP: 6.87
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate?

The IUPAC name of (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate (CID 143455711) is (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate.

What is the SMILES notation for (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate?

The canonical SMILES for (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate is CC.CCOC=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3ccc(F)cc32)c1Cl.

What is the InChIKey of (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate?

The InChIKey is HIXPWDYVAJWDCU-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.C3H6O2.C2H6/c1-11-9-27-17-10-30-19(13-4-3-5-16(29-2)18(13)22)14-8-12(23)6-7-15(14)28(17)20(11)21(24,25)26;1-2-5-3-4;1-2/h3-8,19H,9-10H2,1-2H3;3H,2H2,1H3;1-2H3/t19-;;/m1../s1.

What are the key properties of (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate?

(7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate has a molecular weight of 544.97 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2-chloro-3-methoxyphenyl)-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl formate is sourced from PubChem (CID 143455711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).