(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H15FN4O4 — CID 51706849

IUPAC(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H15FN4O4/c18-10-3-1-9(2-4-10)7-22-8-19-17(21-22)20-15(23)13-11-5-6-12(26-11)14(13)16(24)25/h1-6,8,11-14H,7H2,(H,24,25)(H,20,21,23)/t11-,12+,13+,14+/m1/s1
InChIKeyKWQHSPZZIPROAQ-RFGFWPKPSA-N
MW358.33 g/mol
LogP1.06
Rot. Bonds5

About (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51706849) has the molecular formula C17H15FN4O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51706849
Molecular FormulaC17H15FN4O4
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H15FN4O4/c18-10-3-1-9(2-4-10)7-22-8-19-17(21-22)20-15(23)13-11-5-6-12(26-11)14(13)16(24)25/h1-6,8,11-14H,7H2,(H,24,25)(H,20,21,23)/t11-,12+,13+,14+/m1/s1
InChIKeyKWQHSPZZIPROAQ-RFGFWPKPSA-N
XLogP1.06
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 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

3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19506896
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089401
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023709
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19529435
1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea
CID 39853392
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51706849) is (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KWQHSPZZIPROAQ-RFGFWPKPSA-N. The full InChI is InChI=1S/C17H15FN4O4/c18-10-3-1-9(2-4-10)7-22-8-19-17(21-22)20-15(23)13-11-5-6-12(26-11)14(13)16(24)25/h1-6,8,11-14H,7H2,(H,24,25)(H,20,21,23)/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 358.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).