4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide

C29H28FN3O3 — CID 58272919

IUPAC4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide
SMILESCCCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1C
InChIInChI=1S/C29H28FN3O3/c1-4-14-32-29(35)24-18-25-26(16-19(24)2)31-15-13-27(25)36-23-11-9-22(10-12-23)33(3)28(34)17-20-5-7-21(30)8-6-20/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,32,35)
InChIKeyWLTNMOZMDBOMSM-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.82
Rot. Bonds8

About 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide

4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide (PubChem CID 58272919) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide
PubChem CID58272919
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide
SMILESCCCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1C
InChIInChI=1S/C29H28FN3O3/c1-4-14-32-29(35)24-18-25-26(16-19(24)2)31-15-13-27(25)36-23-11-9-22(10-12-23)33(3)28(34)17-20-5-7-21(30)8-6-20/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,32,35)
InChIKeyWLTNMOZMDBOMSM-UHFFFAOYSA-N
XLogP5.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methylquinoline-6-carboxamide
CID 58272212
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818
4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide
CID 58272699
2-(4-fluorophenyl)-N-methyl-N-quinoxalin-6-ylacetamide
CID 110869504
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-1-(4-fluorophenyl)-1-methylurea
CID 139799425
1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
CID 159295377
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647
1-cyclopropyl-3-[4-(7-methyl-6-propanoylquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272886
1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea
CID 58931193
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
CID 158533752
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide (CID 58272919) is 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide is CCCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1C.
What is the InChIKey of 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide?
The InChIKey is WLTNMOZMDBOMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-4-14-32-29(35)24-18-25-26(16-19(24)2)31-15-13-27(25)36-23-11-9-22(10-12-23)33(3)28(34)17-20-5-7-21(30)8-6-20/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,32,35).
What are the key properties of 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide?
4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide is sourced from PubChem (CID 58272919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).