2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

C22H22FN3O2 — CID 75410510

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)c2ccccc21
InChIInChI=1S/C22H22FN3O2/c1-25-10-15(16-6-2-4-8-19(16)25)11-26-12-17(23)21(13-26)27-14-22-24-18-7-3-5-9-20(18)28-22/h2-10,17,21H,11-14H2,1H3/t17-,21+/m1/s1
InChIKeyKLGIMSFNARLVAU-UTKZUKDTSA-N
MW379.44 g/mol
LogP4.06
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (PubChem CID 75410510) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
PubChem CID75410510
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)c2ccccc21
InChIInChI=1S/C22H22FN3O2/c1-25-10-15(16-6-2-4-8-19(16)25)11-26-12-17(23)21(13-26)27-14-22-24-18-7-3-5-9-20(18)28-22/h2-10,17,21H,11-14H2,1H3/t17-,21+/m1/s1
InChIKeyKLGIMSFNARLVAU-UTKZUKDTSA-N
XLogP4.06
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 162832126
2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410503
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410516
2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410427
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 75410416
4-[(1-methylindol-3-yl)methyl]morpholine
CID 15496284
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-amine
CID 55030033
N-[[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80550532
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 99874503
(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774958
N-methyl-1-[1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 63263270

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (CID 75410510) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is Cn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)c2ccccc21.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The InChIKey is KLGIMSFNARLVAU-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-25-10-15(16-6-2-4-8-19(16)25)11-26-12-17(23)21(13-26)27-14-22-24-18-7-3-5-9-20(18)28-22/h2-10,17,21H,11-14H2,1H3/t17-,21+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole has a molecular weight of 379.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 75410510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).