(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C22H19FN2O4 — CID 170430554

IUPAC(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H](C1)[C@@]2(CN1C(=O)c2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C22H19FN2O4/c23-18-8-4-3-7-16(18)22(15-9-10-24(21(28)29)11-17(15)22)12-25-19(26)13-5-1-2-6-14(13)20(25)27/h1-8,15,17H,9-12H2,(H,28,29)/t15-,17+,22-/m1/s1
InChIKeyMATKYPLLSDTKKR-ULYRPOKDSA-N
MW394.40 g/mol
LogP2.99
Rot. Bonds3

About (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 170430554) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID170430554
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H](C1)[C@@]2(CN1C(=O)c2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C22H19FN2O4/c23-18-8-4-3-7-16(18)22(15-9-10-24(21(28)29)11-17(15)22)12-25-19(26)13-5-1-2-6-14(13)20(25)27/h1-8,15,17H,9-12H2,(H,28,29)/t15-,17+,22-/m1/s1
InChIKeyMATKYPLLSDTKKR-ULYRPOKDSA-N
XLogP2.99
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
CID 164860260
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082538
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 171410259
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2738645
[1-(2-fluorophenyl)cyclopropyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110473638
4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
CID 87216733
1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid
CID 141303529

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 170430554) is (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1CC[C@@H]2[C@H](C1)[C@@]2(CN1C(=O)c2ccccc2C1=O)c1ccccc1F.
What is the InChIKey of (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is MATKYPLLSDTKKR-ULYRPOKDSA-N. The full InChI is InChI=1S/C22H19FN2O4/c23-18-8-4-3-7-16(18)22(15-9-10-24(21(28)29)11-17(15)22)12-25-19(26)13-5-1-2-6-14(13)20(25)27/h1-8,15,17H,9-12H2,(H,28,29)/t15-,17+,22-/m1/s1.
What are the key properties of (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-7-[(1,3-dioxoisoindol-2-yl)methyl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 170430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).