tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

C33H41N3O6 — CID 165115360

About tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 165115360) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
• PubChem CID: 165115360
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
• SMILES: CC1Oc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2N(C(=O)OC(C)(C)C)c2nccc(C3=CCOCC3)c21
• InChI: InChI=1S/C33H41N3O6/c1-21-28-25(23-13-18-39-19-14-23)10-15-34-29(28)36(31(38)42-33(5,6)7)26-20-24(8-9-27(26)40-21)22-11-16-35(17-12-22)30(37)41-32(2,3)4/h8-11,13,15,20-21H,12,14,16-19H2,1-7H3
• InChIKey: OQHVFLQHHCBQEZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 90.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?

The IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (CID 165115360) is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.

What is the SMILES notation for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?

The canonical SMILES for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is CC1Oc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2N(C(=O)OC(C)(C)C)c2nccc(C3=CCOCC3)c21.

What is the InChIKey of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?

The InChIKey is OQHVFLQHHCBQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-21-28-25(23-13-18-39-19-14-23)10-15-34-29(28)36(31(38)42-33(5,6)7)26-20-24(8-9-27(26)40-21)22-11-16-35(17-12-22)30(37)41-32(2,3)4/h8-11,13,15,20-21H,12,14,16-19H2,1-7H3.

What are the key properties of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 165115360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).