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

C27H28FN5O5 — CID 175596421

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 175596421) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• PubChem CID: 175596421
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCCN3CCCC3=O)cc21
• InChI: InChI=1S/C27H28FN5O5/c1-31-23-14-21(37-11-10-32-9-3-6-25(32)34)7-8-24(23)38-17-22(26(31)35)30-27(36)33-16-19(15-29-33)12-18-4-2-5-20(28)13-18/h2,4-5,7-8,13-16,22H,3,6,9-12,17H2,1H3,(H,30,36)/t22-/m0/s1
• InChIKey: DRWDPUYJOMMYEE-QFIPXVFZSA-N
• XLogP: 2.60
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.60
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)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?

The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (CID 175596421) is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

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

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(OCCN3CCCC3=O)cc21.

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

The InChIKey is DRWDPUYJOMMYEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-31-23-14-21(37-11-10-32-9-3-6-25(32)34)7-8-24(23)38-17-22(26(31)35)30-27(36)33-16-19(15-29-33)12-18-4-2-5-20(28)13-18/h2,4-5,7-8,13-16,22H,3,6,9-12,17H2,1H3,(H,30,36)/t22-/m0/s1.

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 2.60, 7 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)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 175596421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).