4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide

C26H25FN4O3 — CID 58272699

IUPAC4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide
SMILES[C-]#[N+]CCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)CC4CC4)c(F)c3)ccnc2cc1C
InChIInChI=1S/C26H25FN4O3/c1-16-12-22-20(15-19(16)26(33)30-11-10-28-2)24(8-9-29-22)34-18-6-7-23(21(27)14-18)31(3)25(32)13-17-4-5-17/h6-9,12,14-15,17H,4-5,10-11,13H2,1,3H3,(H,30,33)
InChIKeyBLBWQZRTKRXISG-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.89
Rot. Bonds8

About 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide

4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide (PubChem CID 58272699) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide
PubChem CID58272699
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide
SMILES[C-]#[N+]CCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)CC4CC4)c(F)c3)ccnc2cc1C
InChIInChI=1S/C26H25FN4O3/c1-16-12-22-20(15-19(16)26(33)30-11-10-28-2)24(8-9-29-22)34-18-6-7-23(21(27)14-18)31(3)25(32)13-17-4-5-17/h6-9,12,14-15,17H,4-5,10-11,13H2,1,3H3,(H,30,33)
InChIKeyBLBWQZRTKRXISG-UHFFFAOYSA-N
XLogP4.89
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide
CID 58272919
N-ethyl-4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methylquinoline-6-carboxamide
CID 58272212
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
1-cyclopropyl-3-[4-(7-methyl-6-propanoylquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272886
4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 58930854
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
CID 155671429
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(pyridin-4-ylmethoxy)quinoline-6-carboxamide
CID 22936253

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide (CID 58272699) is 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide is [C-]#[N+]CCNC(=O)c1cc2c(Oc3ccc(N(C)C(=O)CC4CC4)c(F)c3)ccnc2cc1C.
What is the InChIKey of 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide?
The InChIKey is BLBWQZRTKRXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-16-12-22-20(15-19(16)26(33)30-11-10-28-2)24(8-9-29-22)34-18-6-7-23(21(27)14-18)31(3)25(32)13-17-4-5-17/h6-9,12,14-15,17H,4-5,10-11,13H2,1,3H3,(H,30,33).
What are the key properties of 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide?
4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-cyclopropylacetyl)-methylamino]-3-fluorophenoxy]-N-(2-isocyanoethyl)-7-methylquinoline-6-carboxamide is sourced from PubChem (CID 58272699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).