N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine

C28H28FN5O — CID 157042912

IUPACN-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine
SMILESCc1cccc(Nc2ccnc3ccc(F)cc23)c1.O=CNc1cccc(N2CC3(CNC3)C2)c1
InChIInChI=1S/C16H13FN2.C12H15N3O/c1-11-3-2-4-13(9-11)19-16-7-8-18-15-6-5-12(17)10-14(15)16;16-9-14-10-2-1-3-11(4-10)15-7-12(8-15)5-13-6-12/h2-10H,1H3,(H,18,19);1-4,9,13H,5-8H2,(H,14,16)
InChIKeyYYWHYXKYKKDVAS-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.09
Rot. Bonds5

About N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine

N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine (PubChem CID 157042912) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine
PubChem CID157042912
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC NameN-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine
SMILESCc1cccc(Nc2ccnc3ccc(F)cc23)c1.O=CNc1cccc(N2CC3(CNC3)C2)c1
InChIInChI=1S/C16H13FN2.C12H15N3O/c1-11-3-2-4-13(9-11)19-16-7-8-18-15-6-5-12(17)10-14(15)16;16-9-14-10-2-1-3-11(4-10)15-7-12(8-15)5-13-6-12/h2-10H,1H3,(H,18,19);1-4,9,13H,5-8H2,(H,14,16)
InChIKeyYYWHYXKYKKDVAS-UHFFFAOYSA-N
XLogP5.09
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-amino-4-pyridinyl)amino]phenyl]formamide;6-fluoro-N-(4-methylphenyl)quinolin-4-amine
CID 157043478
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
6,8-difluoro-N-(3-methylphenyl)quinolin-4-amine
CID 50878001
N-(3,5-difluorophenyl)-6-fluoroquinolin-4-amine
CID 39850789
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
CID 166834688
ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043067
N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 157043545
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzamide
CID 170001846
N-(2-ethylphenyl)-6-fluoroquinolin-4-amine
CID 39850754
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine?
The IUPAC name of N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine (CID 157042912) is N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine.
What is the SMILES notation for N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine?
The canonical SMILES for N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine is Cc1cccc(Nc2ccnc3ccc(F)cc23)c1.O=CNc1cccc(N2CC3(CNC3)C2)c1.
What is the InChIKey of N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine?
The InChIKey is YYWHYXKYKKDVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2.C12H15N3O/c1-11-3-2-4-13(9-11)19-16-7-8-18-15-6-5-12(17)10-14(15)16;16-9-14-10-2-1-3-11(4-10)15-7-12(8-15)5-13-6-12/h2-10H,1H3,(H,18,19);1-4,9,13H,5-8H2,(H,14,16).
What are the key properties of N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine?
N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine has a molecular weight of 469.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]formamide;6-fluoro-N-(3-methylphenyl)quinolin-4-amine is sourced from PubChem (CID 157042912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).