2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H32FN3O4 — CID 69142555

IUPAC2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N)ccc1C(=O)N1CCCC(OCCN2C(=O)C3CCCCC3C2=O)c2cc(F)ccc21
InChIInChI=1S/C28H32FN3O4/c1-17-15-19(30)9-10-20(17)26(33)31-12-4-7-25(23-16-18(29)8-11-24(23)31)36-14-13-32-27(34)21-5-2-3-6-22(21)28(32)35/h8-11,15-16,21-22,25H,2-7,12-14,30H2,1H3
InChIKeyQLGMFQWEXARHMT-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 69142555) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID69142555
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N)ccc1C(=O)N1CCCC(OCCN2C(=O)C3CCCCC3C2=O)c2cc(F)ccc21
InChIInChI=1S/C28H32FN3O4/c1-17-15-19(30)9-10-20(17)26(33)31-12-4-7-25(23-16-18(29)8-11-24(23)31)36-14-13-32-27(34)21-5-2-3-6-22(21)28(32)35/h8-11,15-16,21-22,25H,2-7,12-14,30H2,1H3
InChIKeyQLGMFQWEXARHMT-UHFFFAOYSA-N
XLogP4.39
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 69142555) is 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(N)ccc1C(=O)N1CCCC(OCCN2C(=O)C3CCCCC3C2=O)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QLGMFQWEXARHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-17-15-19(30)9-10-20(17)26(33)31-12-4-7-25(23-16-18(29)8-11-24(23)31)36-14-13-32-27(34)21-5-2-3-6-22(21)28(32)35/h8-11,15-16,21-22,25H,2-7,12-14,30H2,1H3.
What are the key properties of 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 493.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 69142555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).