2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C26H25FN2O5 — CID 78114158

IUPAC2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(F)cccc2C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25FN2O5/c27-21-11-5-10-16-15(21)12-13-28(23(30)19-8-3-4-9-20(19)26(33)34)22(16)14-29-24(31)17-6-1-2-7-18(17)25(29)32/h1-2,5-7,10-11,19-20,22H,3-4,8-9,12-14H2,(H,33,34)
InChIKeyROUNYVVQIDAIHC-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.44
Rot. Bonds4

About 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 78114158) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID78114158
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(F)cccc2C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25FN2O5/c27-21-11-5-10-16-15(21)12-13-28(23(30)19-8-3-4-9-20(19)26(33)34)22(16)14-29-24(31)17-6-1-2-7-18(17)25(29)32/h1-2,5-7,10-11,19-20,22H,3-4,8-9,12-14H2,(H,33,34)
InChIKeyROUNYVVQIDAIHC-UHFFFAOYSA-N
XLogP3.44
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 78114158) is 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCc2c(F)cccc2C1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ROUNYVVQIDAIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c27-21-11-5-10-16-15(21)12-13-28(23(30)19-8-3-4-9-20(19)26(33)34)22(16)14-29-24(31)17-6-1-2-7-18(17)25(29)32/h1-2,5-7,10-11,19-20,22H,3-4,8-9,12-14H2,(H,33,34).
What are the key properties of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 464.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78114158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).