4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde

C27H24FN3O4 — CID 88905370

IUPAC4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OC[C@@H]2CC(F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4)oc3c2)cc1
InChIInChI=1S/C27H24FN3O4/c28-20-14-22(17-34-23-9-6-18(16-32)7-10-23)31(15-20)26(33)13-19-8-11-24-25(12-19)35-27(30-24)29-21-4-2-1-3-5-21/h1-12,16,20,22H,13-15,17H2,(H,29,30)/t20?,22-/m0/s1
InChIKeySHIMUYACBRLZDT-IAXKEJLGSA-N
MW473.50 g/mol
LogP4.94
Rot. Bonds8

About 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde

4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde (PubChem CID 88905370) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde
PubChem CID88905370
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OC[C@@H]2CC(F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4)oc3c2)cc1
InChIInChI=1S/C27H24FN3O4/c28-20-14-22(17-34-23-9-6-18(16-32)7-10-23)31(15-20)26(33)13-19-8-11-24-25(12-19)35-27(30-24)29-21-4-2-1-3-5-21/h1-12,16,20,22H,13-15,17H2,(H,29,30)/t20?,22-/m0/s1
InChIKeySHIMUYACBRLZDT-IAXKEJLGSA-N
XLogP4.94
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde (CID 88905370) is 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde is O=Cc1ccc(OC[C@@H]2CC(F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4)oc3c2)cc1.
What is the InChIKey of 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde?
The InChIKey is SHIMUYACBRLZDT-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H24FN3O4/c28-20-14-22(17-34-23-9-6-18(16-32)7-10-23)31(15-20)26(33)13-19-8-11-24-25(12-19)35-27(30-24)29-21-4-2-1-3-5-21/h1-12,16,20,22H,13-15,17H2,(H,29,30)/t20?,22-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde?
4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde has a molecular weight of 473.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 88905370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).