3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol

C29H28F3N3O — CID 140837134

IUPAC3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
SMILESCCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4c(F)ccc(F)c4O)cc23)C1
InChIInChI=1S/C29H28F3N3O/c1-3-8-33-13-18-15-35(16-18)28-22-12-19(27-24(31)5-6-25(32)29(27)36)4-7-26(22)34-14-23(28)20-9-17(2)10-21(30)11-20/h4-7,9-12,14,18,33,36H,3,8,13,15-16H2,1-2H3
InChIKeySLMATAOCEFFAGE-UHFFFAOYSA-N
MW491.56 g/mol
LogP6.44
Rot. Bonds7

About 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol

3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol (PubChem CID 140837134) has the molecular formula C29H28F3N3O and a molecular weight of 491.56 g/mol. Its IUPAC name is 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol.

Molecular Properties

Compound Name3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
PubChem CID140837134
Molecular FormulaC29H28F3N3O
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
SMILESCCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4c(F)ccc(F)c4O)cc23)C1
InChIInChI=1S/C29H28F3N3O/c1-3-8-33-13-18-15-35(16-18)28-22-12-19(27-24(31)5-6-25(32)29(27)36)4-7-26(22)34-14-23(28)20-9-17(2)10-21(30)11-20/h4-7,9-12,14,18,33,36H,3,8,13,15-16H2,1-2H3
InChIKeySLMATAOCEFFAGE-UHFFFAOYSA-N
XLogP6.44
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836981
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
CID 140837054
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
CID 134168318
1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea
CID 140837120
1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine
CID 140836900
3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561
benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate
CID 140837097

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol?
The IUPAC name of 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol (CID 140837134) is 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol.
What is the SMILES notation for 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol?
The canonical SMILES for 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol is CCCNCC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4c(F)ccc(F)c4O)cc23)C1.
What is the InChIKey of 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol?
The InChIKey is SLMATAOCEFFAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O/c1-3-8-33-13-18-15-35(16-18)28-22-12-19(27-24(31)5-6-25(32)29(27)36)4-7-26(22)34-14-23(28)20-9-17(2)10-21(30)11-20/h4-7,9-12,14,18,33,36H,3,8,13,15-16H2,1-2H3.
What are the key properties of 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol?
3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol has a molecular weight of 491.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol is sourced from PubChem (CID 140837134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).