N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide

C23H17FIN3O2 — CID 166050617

IUPACN-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(I)ccc23)cccc1C(=O)NCc1ccncc1F
InChIInChI=1S/C23H17FIN3O2/c1-14-17(23(29)28-12-15-7-9-26-13-19(15)24)3-2-4-21(14)30-22-8-10-27-20-11-16(25)5-6-18(20)22/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyZXWKKVKDAVFILJ-UHFFFAOYSA-N
MW513.31 g/mol
LogP5.40
Rot. Bonds5

About N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide

N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide (PubChem CID 166050617) has the molecular formula C23H17FIN3O2 and a molecular weight of 513.31 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide
PubChem CID166050617
Molecular FormulaC23H17FIN3O2
Molecular Weight513.31 g/mol
Exact Mass513.03
IUPAC NameN-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(I)ccc23)cccc1C(=O)NCc1ccncc1F
InChIInChI=1S/C23H17FIN3O2/c1-14-17(23(29)28-12-15-7-9-26-13-19(15)24)3-2-4-21(14)30-22-8-10-27-20-11-16(25)5-6-18(20)22/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyZXWKKVKDAVFILJ-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-fluoroquinolin-4-yl)oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 155778961
N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167561863
N-[(3,5-dimethyl-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167561865
2-methyl-3-(7-pyrazin-2-ylquinolin-4-yl)oxy-N-(pyridin-4-ylmethyl)benzamide
CID 155778804
3-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 155779221
N-[(3,5-dichloro-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167638002
2-methyl-N-(pyridin-4-ylmethyl)-3-(7-pyrimidin-5-ylquinolin-4-yl)oxybenzamide
CID 155778979
3-(7-chloroquinolin-4-yl)oxy-2-methyl-N-(pyridazin-4-ylmethyl)benzamide
CID 155779160
N-[(3-acetylphenyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167629765
3-[7-(dimethylamino)quinolin-4-yl]oxy-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 155778829
N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167674859
ethane;3-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 155779132

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide (CID 166050617) is N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide is Cc1c(Oc2ccnc3cc(I)ccc23)cccc1C(=O)NCc1ccncc1F.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide?
The InChIKey is ZXWKKVKDAVFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FIN3O2/c1-14-17(23(29)28-12-15-7-9-26-13-19(15)24)3-2-4-21(14)30-22-8-10-27-20-11-16(25)5-6-18(20)22/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide?
N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide has a molecular weight of 513.31 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)methyl]-3-(7-iodoquinolin-4-yl)oxy-2-methylbenzamide is sourced from PubChem (CID 166050617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).