N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

C28H28F3N5O5 — CID 167516305

About N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 167516305) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 167516305
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCC(=O)N3CCC(F)(F)CC3)cc21
• InChI: InChI=1S/C28H28F3N5O5/c1-34-23-13-21(40-17-25(37)35-9-7-28(30,31)8-10-35)5-6-24(23)41-16-22(26(34)38)33-27(39)36-15-19(14-32-36)11-18-3-2-4-20(29)12-18/h2-6,12-15,22H,7-11,16-17H2,1H3,(H,33,39)/t22-/m0/s1
• InChIKey: MDSKVNZFSNDGMD-QFIPXVFZSA-N
• XLogP: 3.23
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 167516305) is N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCC(=O)N3CCC(F)(F)CC3)cc21.

What is the InChIKey of N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is MDSKVNZFSNDGMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-34-23-13-21(40-17-25(37)35-9-7-28(30,31)8-10-35)5-6-24(23)41-16-22(26(34)38)33-27(39)36-15-19(14-32-36)11-18-3-2-4-20(29)12-18/h2-6,12-15,22H,7-11,16-17H2,1H3,(H,33,39)/t22-/m0/s1.

What are the key properties of N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 167516305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).