2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide

C28H30F2N4O4 — CID 176904633

About 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide

2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 176904633) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 176904633
• Molecular Formula: C28H30F2N4O4
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1cc(C(=O)N[C@H]2COc3ccc(-c4ccc(C(C)(C)O)nc4)cc3N(C)C2=O)c(F)cc1F
• InChI: InChI=1S/C28H30F2N4O4/c1-15(2)32-21-11-18(19(29)12-20(21)30)26(35)33-22-14-38-24-8-6-16(10-23(24)34(5)27(22)36)17-7-9-25(31-13-17)28(3,4)37/h6-13,15,22,32,37H,14H2,1-5H3,(H,33,35)/t22-/m0/s1
• InChIKey: YKQCXIPFQALONF-QFIPXVFZSA-N
• XLogP: 4.23
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide (CID 176904633) is 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@H]2COc3ccc(-c4ccc(C(C)(C)O)nc4)cc3N(C)C2=O)c(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is YKQCXIPFQALONF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-15(2)32-21-11-18(19(29)12-20(21)30)26(35)33-22-14-38-24-8-6-16(10-23(24)34(5)27(22)36)17-7-9-25(31-13-17)28(3,4)37/h6-13,15,22,32,37H,14H2,1-5H3,(H,33,35)/t22-/m0/s1.

What are the key properties of 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide?

2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 524.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[(3S)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 176904633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).