2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

C20H17FN2O4 — CID 94486393

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C20H17FN2O4/c21-12-7-8-17-15(10-12)16(6-3-9-27-17)22-18(24)11-23-19(25)13-4-1-2-5-14(13)20(23)26/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,24)/t16-/m1/s1
InChIKeyPSTWFXZNLYTPID-MRXNPFEDSA-N
MW368.36 g/mol
LogP2.45
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (PubChem CID 94486393) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
PubChem CID94486393
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C20H17FN2O4/c21-12-7-8-17-15(10-12)16(6-3-9-27-17)22-18(24)11-23-19(25)13-4-1-2-5-14(13)20(23)26/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,24)/t16-/m1/s1
InChIKeyPSTWFXZNLYTPID-MRXNPFEDSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 71887483
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 51273562
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108764722
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 97015881

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (CID 94486393) is 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCOc2ccc(F)cc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The InChIKey is PSTWFXZNLYTPID-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-12-7-8-17-15(10-12)16(6-3-9-27-17)22-18(24)11-23-19(25)13-4-1-2-5-14(13)20(23)26/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,24)/t16-/m1/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide has a molecular weight of 368.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is sourced from PubChem (CID 94486393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).