1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride

C24H29ClFN3O3 — CID 22646610

IUPAC1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride
SMILESC1CN2CC12.CCCOc1cc2nccc(Nc3cc(O)c(C)cc3F)c2cc1OC.Cl
InChIInChI=1S/C20H21FN2O3.C4H7N.ClH/c1-4-7-26-20-11-16-13(9-19(20)25-3)15(5-6-22-16)23-17-10-18(24)12(2)8-14(17)21;1-2-5-3-4(1)5;/h5-6,8-11,24H,4,7H2,1-3H3,(H,22,23);4H,1-3H2;1H
InChIKeyVCRYILGYRAFQPA-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.43
Rot. Bonds6

About 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride

1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride (PubChem CID 22646610) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride
PubChem CID22646610
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Name1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride
SMILESC1CN2CC12.CCCOc1cc2nccc(Nc3cc(O)c(C)cc3F)c2cc1OC.Cl
InChIInChI=1S/C20H21FN2O3.C4H7N.ClH/c1-4-7-26-20-11-16-13(9-19(20)25-3)15(5-6-22-16)23-17-10-18(24)12(2)8-14(17)21;1-2-5-3-4(1)5;/h5-6,8-11,24H,4,7H2,1-3H3,(H,22,23);4H,1-3H2;1H
InChIKeyVCRYILGYRAFQPA-UHFFFAOYSA-N
XLogP5.43
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-5-hydroxy-4-methylanilino)-7-methoxyquinoline-6-carbonitrile
CID 22646515
2-chloro-4-fluoro-5-[[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]amino]phenol
CID 22646596
4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-ol
CID 135549384
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
N-(4-chloro-2,5-dimethoxyphenyl)-6,7-dimethoxyquinolin-4-amine
CID 53264749
3-[(6,7-dimethoxyquinolin-4-yl)amino]phenol;hydrochloride
CID 22646651
[1-[2-[4-[4-(4-ethylanilino)-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyethyl]piperidin-4-yl]methanol
CID 142235154
6,7-diethoxy-N-(4-fluorophenyl)quinolin-4-amine
CID 50877941
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
6,7-dimethoxy-N-methylquinolin-4-amine
CID 62190466
4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112031
N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 54345924

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride?
The IUPAC name of 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride (CID 22646610) is 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride is C1CN2CC12.CCCOc1cc2nccc(Nc3cc(O)c(C)cc3F)c2cc1OC.Cl.
What is the InChIKey of 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride?
The InChIKey is VCRYILGYRAFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3.C4H7N.ClH/c1-4-7-26-20-11-16-13(9-19(20)25-3)15(5-6-22-16)23-17-10-18(24)12(2)8-14(17)21;1-2-5-3-4(1)5;/h5-6,8-11,24H,4,7H2,1-3H3,(H,22,23);4H,1-3H2;1H.
What are the key properties of 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride?
1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride has a molecular weight of 461.97 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.1.0]pentane;4-fluoro-5-[(6-methoxy-7-propoxyquinolin-4-yl)amino]-2-methylphenol;hydrochloride is sourced from PubChem (CID 22646610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).