tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate

C24H28FN3O5 — CID 66611559

IUPACtert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28FN3O5/c1-24(2,3)33-23(29)28-9-5-11-31-22-14-18-16(13-21(22)30-4)19(8-10-27-18)32-20-7-6-15(26)12-17(20)25/h6-8,10,12-14H,5,9,11,26H2,1-4H3,(H,28,29)
InChIKeyFFKXRYGDDCPDPB-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate

tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate (PubChem CID 66611559) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
PubChem CID66611559
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nametert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28FN3O5/c1-24(2,3)33-23(29)28-9-5-11-31-22-14-18-16(13-21(22)30-4)19(8-10-27-18)32-20-7-6-15(26)12-17(20)25/h6-8,10,12-14H,5,9,11,26H2,1-4H3,(H,28,29)
InChIKeyFFKXRYGDDCPDPB-UHFFFAOYSA-N
XLogP5.05
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 89471054
4-(4-amino-2-fluorophenoxy)-7-methoxy-N,N-dimethylquinoline-6-carboxamide
CID 155779628
4-(4-amino-2-fluorophenoxy)-7-methoxyquinolin-6-ol
CID 67522286
S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate
CID 155184804
2,3-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyaniline
CID 168943014
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
CID 142563771
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
CID 67959157
6-amino-N-[2,3-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]-4-methoxypyridine-3-carboxamide
CID 168842833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate (CID 66611559) is tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate is COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The InChIKey is FFKXRYGDDCPDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-24(2,3)33-23(29)28-9-5-11-31-22-14-18-16(13-21(22)30-4)19(8-10-27-18)32-20-7-6-15(26)12-17(20)25/h6-8,10,12-14H,5,9,11,26H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate has a molecular weight of 457.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate is sourced from PubChem (CID 66611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).