1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C24H22F3N3O4 — CID 53235408

IUPAC1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1(c2onc(-c3onc4c3CCc3cc(CN5CC(C(=O)O)C5)ccc3-4)c2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O4/c1-23(6-7-23)21-17(24(25,26)27)19(29-34-21)20-16-5-3-13-8-12(2-4-15(13)18(16)28-33-20)9-30-10-14(11-30)22(31)32/h2,4,8,14H,3,5-7,9-11H2,1H3,(H,31,32)
InChIKeyPWUVGQMWKBLQKR-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.68
Rot. Bonds5

About 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 53235408) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID53235408
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Name1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1(c2onc(-c3onc4c3CCc3cc(CN5CC(C(=O)O)C5)ccc3-4)c2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O4/c1-23(6-7-23)21-17(24(25,26)27)19(29-34-21)20-16-5-3-13-8-12(2-4-15(13)18(16)28-33-20)9-30-10-14(11-30)22(31)32/h2,4,8,14H,3,5-7,9-11H2,1H3,(H,31,32)
InChIKeyPWUVGQMWKBLQKR-UHFFFAOYSA-N
XLogP4.68
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

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CID 53235479
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CID 53235481
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CID 67169634
CID 67169634
CID 67169708
CID 67169708
CID 67170391
CID 67170391
CID 67172039
CID 67172039
CID 67172159
CID 67172159
CID 67170089
CID 67170089
CID 67171285
CID 67171285
CID 67171391
CID 67171391

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 53235408) is 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC1(c2onc(-c3onc4c3CCc3cc(CN5CC(C(=O)O)C5)ccc3-4)c2C(F)(F)F)CC1.
What is the InChIKey of 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PWUVGQMWKBLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-23(6-7-23)21-17(24(25,26)27)19(29-34-21)20-16-5-3-13-8-12(2-4-15(13)18(16)28-33-20)9-30-10-14(11-30)22(31)32/h2,4,8,14H,3,5-7,9-11H2,1H3,(H,31,32).
What are the key properties of 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 473.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53235408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).