(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide

C26H24FN3O4 — CID 10095835

IUPAC(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@H]1c1ccccc1
InChIInChI=1S/C26H24FN3O4/c1-16(28-22(31)15-17-8-7-11-19(27)14-17)25(32)30-23-24(18-9-3-2-4-10-18)34-21-13-6-5-12-20(21)29-26(23)33/h2-14,16,23-24H,15H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t16-,23-,24-/m0/s1
InChIKeyYCQRXAVTRLJXTK-ZCWWJEROSA-N
MW461.49 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide

(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 10095835) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
PubChem CID10095835
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@H]1c1ccccc1
InChIInChI=1S/C26H24FN3O4/c1-16(28-22(31)15-17-8-7-11-19(27)14-17)25(32)30-23-24(18-9-3-2-4-10-18)34-21-13-6-5-12-20(21)29-26(23)33/h2-14,16,23-24H,15H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t16-,23-,24-/m0/s1
InChIKeyYCQRXAVTRLJXTK-ZCWWJEROSA-N
XLogP3.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide (CID 10095835) is (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?
The InChIKey is YCQRXAVTRLJXTK-ZCWWJEROSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16(28-22(31)15-17-8-7-11-19(27)14-17)25(32)30-23-24(18-9-3-2-4-10-18)34-21-13-6-5-12-20(21)29-26(23)33/h2-14,16,23-24H,15H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t16-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 461.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 10095835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).