2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C16H27FN4O7 — CID 145159660

IUPAC2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCN1CCN(CC(=O)O)CCN(CC(=O)OF)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H27FN4O7/c17-28-16(27)13-21-7-5-19(11-14(23)24)3-1-18(9-10-22)2-4-20(6-8-21)12-15(25)26/h10H,1-9,11-13H2,(H,23,24)(H,25,26)
InChIKeyQZNHPSPJJJSZFU-UHFFFAOYSA-N
MW406.41 g/mol
LogP-2.00
Rot. Bonds8

About 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 145159660) has the molecular formula C16H27FN4O7 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID145159660
Molecular FormulaC16H27FN4O7
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Name2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCN1CCN(CC(=O)O)CCN(CC(=O)OF)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H27FN4O7/c17-28-16(27)13-21-7-5-19(11-14(23)24)3-1-18(9-10-22)2-4-20(6-8-21)12-15(25)26/h10H,1-9,11-13H2,(H,23,24)(H,25,26)
InChIKeyQZNHPSPJJJSZFU-UHFFFAOYSA-N
XLogP-2.00
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 145159660) is 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=CCN1CCN(CC(=O)O)CCN(CC(=O)OF)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QZNHPSPJJJSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O7/c17-28-16(27)13-21-7-5-19(11-14(23)24)3-1-18(9-10-22)2-4-20(6-8-21)12-15(25)26/h10H,1-9,11-13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 406.41 g/mol, XLogP of -2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 145159660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).