tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate

C26H28Cl2FN3O4 — CID 155669689

IUPACtert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2nccc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H28Cl2FN3O4/c1-26(2,3)36-25(33)32-11-8-15(9-12-32)35-22-13-16-18(7-10-30-20(16)14-21(22)34-4)31-19-6-5-17(27)23(28)24(19)29/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,30,31)
InChIKeyBTYGFKRSHQQZBP-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.21
Rot. Bonds5

About tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 155669689) has the molecular formula C26H28Cl2FN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID155669689
Molecular FormulaC26H28Cl2FN3O4
Molecular Weight536.43 g/mol
Exact Mass535.14
IUPAC Nametert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2nccc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H28Cl2FN3O4/c1-26(2,3)36-25(33)32-11-8-15(9-12-32)35-22-13-16-18(7-10-30-20(16)14-21(22)34-4)31-19-6-5-17(27)23(28)24(19)29/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,30,31)
InChIKeyBTYGFKRSHQQZBP-UHFFFAOYSA-N
XLogP7.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-4-yloxyquinolin-4-amine
CID 155669681
tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 155266998
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid
CID 159356466
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate
CID 72546622
4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 139443770
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11421816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate (CID 155669689) is tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2nccc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is BTYGFKRSHQQZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O4/c1-26(2,3)36-25(33)32-11-8-15(9-12-32)35-22-13-16-18(7-10-30-20(16)14-21(22)34-4)31-19-6-5-17(27)23(28)24(19)29/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 536.43 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155669689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).