4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine

C42H44FN3O — CID 163414113

IUPAC4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine
SMILESC=C(Nc1ccc(F)cc1N)c1cccc2cc(C3CC[C@H](c4ccnc5cc(C6CCC(C)O6)c(C6CC(C)C6)cc45)C3)ccc12
InChIInChI=1S/C42H44FN3O/c1-24-17-31(18-24)36-22-37-35(15-16-45-41(37)23-38(36)42-14-7-25(2)47-42)30-9-8-27(20-30)28-10-12-34-29(19-28)5-4-6-33(34)26(3)46-40-13-11-32(43)21-39(40)44/h4-6,10-13,15-16,19,21-25,27,30-31,42,46H,3,7-9,14,17-18,20,44H2,1-2H3/t24?,25?,27?,30-,31?,42?/m0/s1
InChIKeyACXSVMMIUVAVON-UDZDDBHZSA-N
MW625.83 g/mol
LogP11.00
Rot. Bonds7

About 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine

4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine (PubChem CID 163414113) has the molecular formula C42H44FN3O and a molecular weight of 625.83 g/mol. Its IUPAC name is 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine
PubChem CID163414113
Molecular FormulaC42H44FN3O
Molecular Weight625.83 g/mol
Exact Mass625.35
IUPAC Name4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine
SMILESC=C(Nc1ccc(F)cc1N)c1cccc2cc(C3CC[C@H](c4ccnc5cc(C6CCC(C)O6)c(C6CC(C)C6)cc45)C3)ccc12
InChIInChI=1S/C42H44FN3O/c1-24-17-31(18-24)36-22-37-35(15-16-45-41(37)23-38(36)42-14-7-25(2)47-42)30-9-8-27(20-30)28-10-12-34-29(19-28)5-4-6-33(34)26(3)46-40-13-11-32(43)21-39(40)44/h4-6,10-13,15-16,19,21-25,27,30-31,42,46H,3,7-9,14,17-18,20,44H2,1-2H3/t24?,25?,27?,30-,31?,42?/m0/s1
InChIKeyACXSVMMIUVAVON-UDZDDBHZSA-N
XLogP11.00
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine (CID 163414113) is 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine is C=C(Nc1ccc(F)cc1N)c1cccc2cc(C3CC[C@H](c4ccnc5cc(C6CCC(C)O6)c(C6CC(C)C6)cc45)C3)ccc12.
What is the InChIKey of 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine?
The InChIKey is ACXSVMMIUVAVON-UDZDDBHZSA-N. The full InChI is InChI=1S/C42H44FN3O/c1-24-17-31(18-24)36-22-37-35(15-16-45-41(37)23-38(36)42-14-7-25(2)47-42)30-9-8-27(20-30)28-10-12-34-29(19-28)5-4-6-33(34)26(3)46-40-13-11-32(43)21-39(40)44/h4-6,10-13,15-16,19,21-25,27,30-31,42,46H,3,7-9,14,17-18,20,44H2,1-2H3/t24?,25?,27?,30-,31?,42?/m0/s1.
What are the key properties of 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine?
4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine has a molecular weight of 625.83 g/mol, XLogP of 11.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[1-[6-[(3S)-3-[6-(3-methylcyclobutyl)-7-(5-methyloxolan-2-yl)quinolin-4-yl]cyclopentyl]naphthalen-1-yl]ethenyl]benzene-1,2-diamine is sourced from PubChem (CID 163414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).