tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate

C33H33FN6O4 — CID 167680112

About tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate (PubChem CID 167680112) has the molecular formula C33H33FN6O4 and a molecular weight of 596.66 g/mol. Its IUPAC name is tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate
• PubChem CID: 167680112
• Molecular Formula: C33H33FN6O4
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.25
• IUPAC Name: tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate
• SMILES: CCn1ncc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)c1-c1ncc(N(C)C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C33H33FN6O4/c1-6-40-29(28-25(34)17-22(18-35-28)39(5)32(43)44-33(2,3)4)24(19-36-40)31(42)38-30-26(41)16-21-14-10-11-15-23(21)27(37-30)20-12-8-7-9-13-20/h7-15,17-19,30H,6,16H2,1-5H3,(H,38,42)/t30-/m1/s1
• InChIKey: VKGHJUVAUDCYMS-SSEXGKCCSA-N
• XLogP: 5.19
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate (CID 167680112) is tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate is CCn1ncc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)c1-c1ncc(N(C)C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate?

The InChIKey is VKGHJUVAUDCYMS-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H33FN6O4/c1-6-40-29(28-25(34)17-22(18-35-28)39(5)32(43)44-33(2,3)4)24(19-36-40)31(42)38-30-26(41)16-21-14-10-11-15-23(21)27(37-30)20-12-8-7-9-13-20/h7-15,17-19,30H,6,16H2,1-5H3,(H,38,42)/t30-/m1/s1.

What are the key properties of tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate?

tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate has a molecular weight of 596.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 167680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).