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

C27H23F2N5O4 — CID 167516209

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 167516209) has the molecular formula C27H23F2N5O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• PubChem CID: 167516209
• Molecular Formula: C27H23F2N5O4
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.17
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCc3ccc(F)cn3)cc21
• InChI: InChI=1S/C27H23F2N5O4/c1-33-24-11-22(37-15-21-6-5-20(29)13-30-21)7-8-25(24)38-16-23(26(33)35)32-27(36)34-14-18(12-31-34)9-17-3-2-4-19(28)10-17/h2-8,10-14,23H,9,15-16H2,1H3,(H,32,36)/t23-/m0/s1
• InChIKey: XKLXSNLZABQENI-QHCPKHFHSA-N
• XLogP: 3.71
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (CID 167516209) is 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

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

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCc3ccc(F)cn3)cc21.

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

The InChIKey is XKLXSNLZABQENI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F2N5O4/c1-33-24-11-22(37-15-21-6-5-20(29)13-30-21)7-8-25(24)38-16-23(26(33)35)32-27(36)34-14-18(12-31-34)9-17-3-2-4-19(28)10-17/h2-8,10-14,23H,9,15-16H2,1H3,(H,32,36)/t23-/m0/s1.

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 167516209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).