1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C35H32FN3O3 — CID 155379392

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cccc5cccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C35H32FN3O3/c1-21-26(24-16-30(36)29(33(17-24)42-3)20-39-18-25(19-39)35(40)41)10-5-11-27(21)28-12-6-13-31(22(28)2)38-32-14-4-8-23-9-7-15-37-34(23)32/h4-17,25,38H,18-20H2,1-3H3,(H,40,41)
InChIKeyIZFMXCKVLNSQIW-UHFFFAOYSA-N
MW561.66 g/mol
LogP7.59
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379392) has the molecular formula C35H32FN3O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379392
Molecular FormulaC35H32FN3O3
Molecular Weight561.66 g/mol
Exact Mass561.24
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cccc5cccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C35H32FN3O3/c1-21-26(24-16-30(36)29(33(17-24)42-3)20-39-18-25(19-39)35(40)41)10-5-11-27(21)28-12-6-13-31(22(28)2)38-32-14-4-8-23-9-7-15-37-34(23)32/h4-17,25,38H,18-20H2,1-3H3,(H,40,41)
InChIKeyIZFMXCKVLNSQIW-UHFFFAOYSA-N
XLogP7.59
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379392) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4cccc5cccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IZFMXCKVLNSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O3/c1-21-26(24-16-30(36)29(33(17-24)42-3)20-39-18-25(19-39)35(40)41)10-5-11-27(21)28-12-6-13-31(22(28)2)38-32-14-4-8-23-9-7-15-37-34(23)32/h4-17,25,38H,18-20H2,1-3H3,(H,40,41).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 561.66 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).