N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C55H51FN8O7 — CID 123164938

About N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123164938) has the molecular formula C55H51FN8O7 and a molecular weight of 955.06 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123164938
• Molecular Formula: C55H51FN8O7
• Molecular Weight: 955.06 g/mol
• Exact Mass: 954.39
• IUPAC Name: N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1c(OCCNC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)cccc1-c1ccc2c(c1)OC(C(=O)NCCOc1ccccc1F)CN2Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C55H51FN8O7/c1-67-53-43(9-6-14-49(53)69-32-28-58-54(65)51-36-61(45-11-3-5-13-48(45)70-51)34-38-15-20-41(21-16-38)63-29-7-25-59-63)40-19-24-46-50(33-40)71-52(55(66)57-27-31-68-47-12-4-2-10-44(47)56)37-62(46)35-39-17-22-42(23-18-39)64-30-8-26-60-64/h2-26,29-30,33,51-52H,27-28,31-32,34-37H2,1H3,(H,57,66)(H,58,65)
• InChIKey: XOATVBVPAPLAJF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 146.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.06
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123164938) is N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1c(OCCNC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)cccc1-c1ccc2c(c1)OC(C(=O)NCCOc1ccccc1F)CN2Cc1ccc(-n2cccn2)cc1.

What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XOATVBVPAPLAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51FN8O7/c1-67-53-43(9-6-14-49(53)69-32-28-58-54(65)51-36-61(45-11-3-5-13-48(45)70-51)34-38-15-20-41(21-16-38)63-29-7-25-59-63)40-19-24-46-50(33-40)71-52(55(66)57-27-31-68-47-12-4-2-10-44(47)56)37-62(46)35-39-17-22-42(23-18-39)64-30-8-26-60-64/h2-26,29-30,33,51-52H,27-28,31-32,34-37H2,1H3,(H,57,66)(H,58,65).

What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 955.06 g/mol, XLogP of 7.80, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluorophenoxy)ethyl]-7-[2-methoxy-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123164938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).