tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H32FN5O6 — CID 90147582

About tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90147582) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 90147582
• Molecular Formula: C28H32FN5O6
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCCO1
• InChI: InChI=1S/C28H32FN5O6/c1-27(2,3)39-25(36)34(26(37)40-28(4,5)6)24-33-21(8-7-13-38-24)19-14-18(10-11-20(19)29)32-23(35)22-12-9-17(15-30)16-31-22/h9-12,14,16,21H,7-8,13H2,1-6H3,(H,32,35)
• InChIKey: ZQDMJWCDLZBWNK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 143.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90147582) is tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCCO1.

What is the InChIKey of tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZQDMJWCDLZBWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-27(2,3)39-25(36)34(26(37)40-28(4,5)6)24-33-21(8-7-13-38-24)19-14-18(10-11-20(19)29)32-23(35)22-12-9-17(15-30)16-31-22/h9-12,14,16,21H,7-8,13H2,1-6H3,(H,32,35).

What are the key properties of tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 553.59 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90147582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).