2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H30F2N4O6 — CID 138673458

IUPAC2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2c(F)cccc2F)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30F2N4O6/c22-17-2-1-3-18(23)16(17)12-24-4-6-25(13-19(28)29)8-10-27(15-21(32)33)11-9-26(7-5-24)14-20(30)31/h1-3H,4-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyYFFCIHPHFUMEDM-UHFFFAOYSA-N
MW472.49 g/mol
LogP-0.06
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673458) has the molecular formula C21H30F2N4O6 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138673458
Molecular FormulaC21H30F2N4O6
Molecular Weight472.49 g/mol
Exact Mass472.21
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2c(F)cccc2F)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30F2N4O6/c22-17-2-1-3-18(23)16(17)12-24-4-6-25(13-19(28)29)8-10-27(15-21(32)33)11-9-26(7-5-24)14-20(30)31/h1-3H,4-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyYFFCIHPHFUMEDM-UHFFFAOYSA-N
XLogP-0.06
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673458) is 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2c(F)cccc2F)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YFFCIHPHFUMEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O6/c22-17-2-1-3-18(23)16(17)12-24-4-6-25(13-19(28)29)8-10-27(15-21(32)33)11-9-26(7-5-24)14-20(30)31/h1-3H,4-15H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 472.49 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).