2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride

C20H34F4N4O4 — CID 177133639

IUPAC2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride
SMILESCC(C)C(C)N1CCN(CC(=O)F)CCN(CC(=O)F)CCN(CC(=O)F)CC1.O=CF
InChIInChI=1S/C19H33F3N4O3.CHFO/c1-15(2)16(3)26-10-8-24(13-18(21)28)6-4-23(12-17(20)27)5-7-25(9-11-26)14-19(22)29;2-1-3/h15-16H,4-14H2,1-3H3;1H
InChIKeyHSIYMSOOZVFSHH-UHFFFAOYSA-N
MW470.51 g/mol
LogP0.89
Rot. Bonds8

About 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride

2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride (PubChem CID 177133639) has the molecular formula C20H34F4N4O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride.

Molecular Properties

Compound Name2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride
PubChem CID177133639
Molecular FormulaC20H34F4N4O4
Molecular Weight470.51 g/mol
Exact Mass470.25
IUPAC Name2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride
SMILESCC(C)C(C)N1CCN(CC(=O)F)CCN(CC(=O)F)CCN(CC(=O)F)CC1.O=CF
InChIInChI=1S/C19H33F3N4O3.CHFO/c1-15(2)16(3)26-10-8-24(13-18(21)28)6-4-23(12-17(20)27)5-7-25(9-11-26)14-19(22)29;2-1-3/h15-16H,4-14H2,1-3H3;1H
InChIKeyHSIYMSOOZVFSHH-UHFFFAOYSA-N
XLogP0.89
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione
CID 59755006
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 79407898
2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22957556
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
CID 102177637
1-cyclopropyl-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 63913213
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
ethane;N-methyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 170709333
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
2-[4-(1-aminopentan-2-yl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 63343968
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
CID 156732078

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride?
The IUPAC name of 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride (CID 177133639) is 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride.
What is the SMILES notation for 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride?
The canonical SMILES for 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride is CC(C)C(C)N1CCN(CC(=O)F)CCN(CC(=O)F)CCN(CC(=O)F)CC1.O=CF.
What is the InChIKey of 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride?
The InChIKey is HSIYMSOOZVFSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N4O3.CHFO/c1-15(2)16(3)26-10-8-24(13-18(21)28)6-4-23(12-17(20)27)5-7-25(9-11-26)14-19(22)29;2-1-3/h15-16H,4-14H2,1-3H3;1H.
What are the key properties of 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride?
2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride has a molecular weight of 470.51 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride is sourced from PubChem (CID 177133639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).