3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid

C32H39FN4O3 — CID 155179173

IUPAC3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid
SMILES[H]/N=N/c1c(NCC)ccc(C(CC)(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4O[C@H](CC)C3)c2)c1F
InChIInChI=1S/C32H39FN4O3/c1-5-25-20-37(18-22-10-8-9-11-28(22)40-25)19-23-16-24(13-12-21(23)4)32(6-2,17-29(38)39)26-14-15-27(35-7-3)31(36-34)30(26)33/h8-16,25,34-35H,5-7,17-20H2,1-4H3,(H,38,39)/b36-34+/t25-,32?/m1/s1
InChIKeyDCSOYYDOCMKPDW-GDNXBUMUSA-N
MW546.69 g/mol
LogP7.57
Rot. Bonds11

About 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid

3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid (PubChem CID 155179173) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid
PubChem CID155179173
Molecular FormulaC32H39FN4O3
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC Name3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid
SMILES[H]/N=N/c1c(NCC)ccc(C(CC)(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4O[C@H](CC)C3)c2)c1F
InChIInChI=1S/C32H39FN4O3/c1-5-25-20-37(18-22-10-8-9-11-28(22)40-25)19-23-16-24(13-12-21(23)4)32(6-2,17-29(38)39)26-14-15-27(35-7-3)31(36-34)30(26)33/h8-16,25,34-35H,5-7,17-20H2,1-4H3,(H,38,39)/b36-34+/t25-,32?/m1/s1
InChIKeyDCSOYYDOCMKPDW-GDNXBUMUSA-N
XLogP7.57
TPSA98.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid
CID 135123163
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid
CID 145208472
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 145208771
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
(3S)-3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-4-ylpropanamide;molecular hydrogen;hydroiodide
CID 142376325
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
CID 163684801
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
CID 155730674
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304
3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155466661
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878

Frequently Asked Questions

What is the IUPAC name of 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid?
The IUPAC name of 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid (CID 155179173) is 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid.
What is the SMILES notation for 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid?
The canonical SMILES for 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid is [H]/N=N/c1c(NCC)ccc(C(CC)(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4O[C@H](CC)C3)c2)c1F.
What is the InChIKey of 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid?
The InChIKey is DCSOYYDOCMKPDW-GDNXBUMUSA-N. The full InChI is InChI=1S/C32H39FN4O3/c1-5-25-20-37(18-22-10-8-9-11-28(22)40-25)19-23-16-24(13-12-21(23)4)32(6-2,17-29(38)39)26-14-15-27(35-7-3)31(36-34)30(26)33/h8-16,25,34-35H,5-7,17-20H2,1-4H3,(H,38,39)/b36-34+/t25-,32?/m1/s1.
What are the key properties of 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid?
3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid has a molecular weight of 546.69 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]pentanoic acid is sourced from PubChem (CID 155179173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).