2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

C20H28FN5O6 — CID 162768411

IUPAC2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(Cc2cccc(F)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H28FN5O6/c21-17-3-1-2-16(22-17)12-23-4-6-24(13-18(27)28)8-10-26(15-20(31)32)11-9-25(7-5-23)14-19(29)30/h1-3,8,10H,4-7,9,11-15H2,(H,27,28)(H,29,30)(H,31,32)/b10-8-
InChIKeyFGZKRJYFMTUAJP-NTMALXAHSA-N
MW453.47 g/mol
LogP-0.33
Rot. Bonds8

About 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (PubChem CID 162768411) has the molecular formula C20H28FN5O6 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
PubChem CID162768411
Molecular FormulaC20H28FN5O6
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(Cc2cccc(F)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H28FN5O6/c21-17-3-1-2-16(22-17)12-23-4-6-24(13-18(27)28)8-10-26(15-20(31)32)11-9-25(7-5-23)14-19(29)30/h1-3,8,10H,4-7,9,11-15H2,(H,27,28)(H,29,30)(H,31,32)/b10-8-
InChIKeyFGZKRJYFMTUAJP-NTMALXAHSA-N
XLogP-0.33
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (CID 162768411) is 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is O=C(O)CN1/C=C\N(CC(=O)O)CCN(Cc2cccc(F)n2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The InChIKey is FGZKRJYFMTUAJP-NTMALXAHSA-N. The full InChI is InChI=1S/C20H28FN5O6/c21-17-3-1-2-16(22-17)12-23-4-6-24(13-18(27)28)8-10-26(15-20(31)32)11-9-25(7-5-23)14-19(29)30/h1-3,8,10H,4-7,9,11-15H2,(H,27,28)(H,29,30)(H,31,32)/b10-8-.
What are the key properties of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid has a molecular weight of 453.47 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is sourced from PubChem (CID 162768411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).