[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C34H37ClFN3O7 — CID 67177420

IUPAC[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1
InChIInChI=1S/C34H37ClFN3O7/c1-21(40)45-20-34(2,3)19-39-28-13-12-25(35)15-26(28)31(23-10-7-8-22(14-23)17-38-33(43)44-4)46-29(32(39)42)16-30(41)37-18-24-9-5-6-11-27(24)36/h5-15,29,31H,16-20H2,1-4H3,(H,37,41)(H,38,43)
InChIKeyPCXIFWXNELEUQX-UHFFFAOYSA-N
MW654.14 g/mol
LogP5.45
Rot. Bonds11

About [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 67177420) has the molecular formula C34H37ClFN3O7 and a molecular weight of 654.14 g/mol. Its IUPAC name is [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
PubChem CID67177420
Molecular FormulaC34H37ClFN3O7
Molecular Weight654.14 g/mol
Exact Mass653.23
IUPAC Name[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1
InChIInChI=1S/C34H37ClFN3O7/c1-21(40)45-20-34(2,3)19-39-28-13-12-25(35)15-26(28)31(23-10-7-8-22(14-23)17-38-33(43)44-4)46-29(32(39)42)16-30(41)37-18-24-9-5-6-11-27(24)36/h5-15,29,31H,16-20H2,1-4H3,(H,37,41)(H,38,43)
InChIKeyPCXIFWXNELEUQX-UHFFFAOYSA-N
XLogP5.45
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate with MolForge

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Related Compounds

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CID 57778238
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CID 57778552
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CID 59060610
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CID 59060666
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CID 59060675
CID 59060675

Frequently Asked Questions

What is the IUPAC name of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 67177420) is [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is COC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1.
What is the InChIKey of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is PCXIFWXNELEUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O7/c1-21(40)45-20-34(2,3)19-39-28-13-12-25(35)15-26(28)31(23-10-7-8-22(14-23)17-38-33(43)44-4)46-29(32(39)42)16-30(41)37-18-24-9-5-6-11-27(24)36/h5-15,29,31H,16-20H2,1-4H3,(H,37,41)(H,38,43).
What are the key properties of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 654.14 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-[3-[(methoxycarbonylamino)methyl]phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 67177420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).