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

C31H32FN3O4 — CID 68606809

IUPAC(2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide
SMILESO=C(CC1CCCCC1)N[C@H](C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN3O4/c32-23-17-15-21(16-18-23)27(34-26(36)19-20-9-3-1-4-10-20)30(37)35-28-29(22-11-5-2-6-12-22)39-25-14-8-7-13-24(25)33-31(28)38/h2,5-8,11-18,20,27-29H,1,3-4,9-10,19H2,(H,33,38)(H,34,36)(H,35,37)/t27-,28-,29+/m0/s1
InChIKeyUYYYODDVSUFSEB-YTCPBCGMSA-N
MW529.61 g/mol
LogP5.21
Rot. Bonds7

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

(2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide (PubChem CID 68606809) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide
PubChem CID68606809
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Name(2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide
SMILESO=C(CC1CCCCC1)N[C@H](C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN3O4/c32-23-17-15-21(16-18-23)27(34-26(36)19-20-9-3-1-4-10-20)30(37)35-28-29(22-11-5-2-6-12-22)39-25-14-8-7-13-24(25)33-31(28)38/h2,5-8,11-18,20,27-29H,1,3-4,9-10,19H2,(H,33,38)(H,34,36)(H,35,37)/t27-,28-,29+/m0/s1
InChIKeyUYYYODDVSUFSEB-YTCPBCGMSA-N
XLogP5.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide?
The IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide (CID 68606809) is (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide?
The canonical SMILES for (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide is O=C(CC1CCCCC1)N[C@H](C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide?
The InChIKey is UYYYODDVSUFSEB-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H32FN3O4/c32-23-17-15-21(16-18-23)27(34-26(36)19-20-9-3-1-4-10-20)30(37)35-28-29(22-11-5-2-6-12-22)39-25-14-8-7-13-24(25)33-31(28)38/h2,5-8,11-18,20,27-29H,1,3-4,9-10,19H2,(H,33,38)(H,34,36)(H,35,37)/t27-,28-,29+/m0/s1.
What are the key properties of (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide?
(2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide has a molecular weight of 529.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclohexylacetyl)amino]-2-(4-fluorophenyl)-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 68606809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).