3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile

C29H24BrF2N3O2 — CID 140837054

IUPAC3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
SMILESCOCOc1c(C#N)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC(CBr)C3)c2c1
InChIInChI=1S/C29H24BrF2N3O2/c1-17-5-20(7-22(31)6-17)26-13-34-27-4-3-19(9-25(27)28(26)35-14-18(11-30)15-35)24-10-23(32)8-21(12-33)29(24)37-16-36-2/h3-10,13,18H,11,14-16H2,1-2H3
InChIKeyIIDXQAJMWKVYOQ-UHFFFAOYSA-N
MW564.43 g/mol
LogP6.84
Rot. Bonds7

About 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile

3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile (PubChem CID 140837054) has the molecular formula C29H24BrF2N3O2 and a molecular weight of 564.43 g/mol. Its IUPAC name is 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
PubChem CID140837054
Molecular FormulaC29H24BrF2N3O2
Molecular Weight564.43 g/mol
Exact Mass563.10
IUPAC Name3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
SMILESCOCOc1c(C#N)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC(CBr)C3)c2c1
InChIInChI=1S/C29H24BrF2N3O2/c1-17-5-20(7-22(31)6-17)26-13-34-27-4-3-19(9-25(27)28(26)35-14-18(11-30)15-35)24-10-23(32)8-21(12-33)29(24)37-16-36-2/h3-10,13,18H,11,14-16H2,1-2H3
InChIKeyIIDXQAJMWKVYOQ-UHFFFAOYSA-N
XLogP6.84
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
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-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 140836912
1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine
CID 140836900
3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 175324274
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile?
The IUPAC name of 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile (CID 140837054) is 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile.
What is the SMILES notation for 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile?
The canonical SMILES for 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile is COCOc1c(C#N)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC(CBr)C3)c2c1.
What is the InChIKey of 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile?
The InChIKey is IIDXQAJMWKVYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF2N3O2/c1-17-5-20(7-22(31)6-17)26-13-34-27-4-3-19(9-25(27)28(26)35-14-18(11-30)15-35)24-10-23(32)8-21(12-33)29(24)37-16-36-2/h3-10,13,18H,11,14-16H2,1-2H3.
What are the key properties of 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile?
3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile has a molecular weight of 564.43 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile is sourced from PubChem (CID 140837054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).