N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C28H30FN3O3 — CID 171349748

IUPACN-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCNc1cccc([C@H]2O[C@H](CC(=O)Nc3ccccc3F)C(=O)N(CC(C)C)c3ccccc32)c1
InChIInChI=1S/C28H30FN3O3/c1-18(2)17-32-24-14-7-4-11-21(24)27(19-9-8-10-20(15-19)30-3)35-25(28(32)34)16-26(33)31-23-13-6-5-12-22(23)29/h4-15,18,25,27,30H,16-17H2,1-3H3,(H,31,33)/t25-,27-/m1/s1
InChIKeyWDBJUAOFXKQPOE-XNMGPUDCSA-N
MW475.56 g/mol
LogP5.37
Rot. Bonds7

About N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 171349748) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
PubChem CID171349748
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC NameN-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCNc1cccc([C@H]2O[C@H](CC(=O)Nc3ccccc3F)C(=O)N(CC(C)C)c3ccccc32)c1
InChIInChI=1S/C28H30FN3O3/c1-18(2)17-32-24-14-7-4-11-21(24)27(19-9-8-10-20(15-19)30-3)35-25(28(32)34)16-26(33)31-23-13-6-5-12-22(23)29/h4-15,18,25,27,30H,16-17H2,1-3H3,(H,31,33)/t25-,27-/m1/s1
InChIKeyWDBJUAOFXKQPOE-XNMGPUDCSA-N
XLogP5.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 171349748) is N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is CNc1cccc([C@H]2O[C@H](CC(=O)Nc3ccccc3F)C(=O)N(CC(C)C)c3ccccc32)c1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The InChIKey is WDBJUAOFXKQPOE-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18(2)17-32-24-14-7-4-11-21(24)27(19-9-8-10-20(15-19)30-3)35-25(28(32)34)16-26(33)31-23-13-6-5-12-22(23)29/h4-15,18,25,27,30H,16-17H2,1-3H3,(H,31,33)/t25-,27-/m1/s1.
What are the key properties of N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 475.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(3R,5R)-5-[3-(methylamino)phenyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 171349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).