methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate

C27H26F3N3O6 — CID 164835499

About methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate

methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate (PubChem CID 164835499) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate
• PubChem CID: 164835499
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate
• SMILES: CCn1cc(-c2cc(C(=O)OC)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H26F3N3O6/c1-4-32-14-20(24(31-32)27(28,29)30)17-11-15(26(35)37-3)12-19-23(17)39-10-8-33(25(19)34)21-7-9-38-22-6-5-16(36-2)13-18(21)22/h5-6,11-14,21H,4,7-10H2,1-3H3/t21-/m0/s1
• InChIKey: WSUFUCOXHQPREI-NRFANRHFSA-N
• XLogP: 4.74
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate?

The IUPAC name of methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate (CID 164835499) is methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate.

What is the SMILES notation for methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate?

The canonical SMILES for methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate is CCn1cc(-c2cc(C(=O)OC)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate?

The InChIKey is WSUFUCOXHQPREI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-4-32-14-20(24(31-32)27(28,29)30)17-11-15(26(35)37-3)12-19-23(17)39-10-8-33(25(19)34)21-7-9-38-22-6-5-16(36-2)13-18(21)22/h5-6,11-14,21H,4,7-10H2,1-3H3/t21-/m0/s1.

What are the key properties of methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate?

methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate has a molecular weight of 545.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate is sourced from PubChem (CID 164835499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).