tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane

C63H72F2N4O12S2 — CID 162211322

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane

tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane (PubChem CID 162211322) has the molecular formula C63H72F2N4O12S2 and a molecular weight of 1179.41 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane
• PubChem CID: 162211322
• Molecular Formula: C63H72F2N4O12S2
• Molecular Weight: 1179.41 g/mol
• Exact Mass: 1178.46
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane
• SMILES: C1CCOC1.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)COc1ccccc1N2S(C)(=O)=O.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)COc1ccccc1N2S(C)(=O)=O
• InChI: InChI=1S/C36H43FN2O7S.C23H21FN2O4S.C4H8O/c1-22(2)33-27(18-17-25-19-26(45-36(6,7)44-25)20-31(40)46-35(3,4)5)32(23-13-15-24(37)16-14-23)28-21-43-30-12-10-9-11-29(30)39(34(28)38-33)47(8,41)42;1-14(2)22-17(12-27)21(15-8-10-16(24)11-9-15)18-13-30-20-7-5-4-6-19(20)26(23(18)25-22)31(3,28)29;1-2-4-5-3-1/h9-18,22,25-26H,19-21H2,1-8H3;4-12,14H,13H2,1-3H3;1-4H2/b18-17+;;/t25-,26-;;/m1../s1
• InChIKey: ZSWNGAKEROFYAM-RFQQWVGSSA-N
• XLogP: 13.27
• TPSA: 190.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.41
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane (CID 162211322) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane is C1CCOC1.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)COc1ccccc1N2S(C)(=O)=O.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)COc1ccccc1N2S(C)(=O)=O.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane?

The InChIKey is ZSWNGAKEROFYAM-RFQQWVGSSA-N. The full InChI is InChI=1S/C36H43FN2O7S.C23H21FN2O4S.C4H8O/c1-22(2)33-27(18-17-25-19-26(45-36(6,7)44-25)20-31(40)46-35(3,4)5)32(23-13-15-24(37)16-14-23)28-21-43-30-12-10-9-11-29(30)39(34(28)38-33)47(8,41)42;1-14(2)22-17(12-27)21(15-8-10-16(24)11-9-15)18-13-30-20-7-5-4-6-19(20)26(23(18)25-22)31(3,28)29;1-2-4-5-3-1/h9-18,22,25-26H,19-21H2,1-8H3;4-12,14H,13H2,1-3H3;1-4H2/b18-17+;;/t25-,26-;;/m1../s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane?

tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane has a molecular weight of 1179.41 g/mol, XLogP of 13.27, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane is sourced from PubChem (CID 162211322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).