4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline

C28H31ClFN3 — CID 160704771

IUPAC4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline
SMILESC=C(Nc1ccc(Cl)cc1)C(CC)C1CCC2(CC1)CN(c1ccnc3ccc(F)cc13)C2
InChIInChI=1S/C28H31ClFN3/c1-3-24(19(2)32-23-7-4-21(29)5-8-23)20-10-13-28(14-11-20)17-33(18-28)27-12-15-31-26-9-6-22(30)16-25(26)27/h4-9,12,15-16,20,24,32H,2-3,10-11,13-14,17-18H2,1H3
InChIKeyKZPNCOSHJWLASA-UHFFFAOYSA-N
MW464.03 g/mol
LogP7.68
Rot. Bonds6

About 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline

4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline (PubChem CID 160704771) has the molecular formula C28H31ClFN3 and a molecular weight of 464.03 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline
PubChem CID160704771
Molecular FormulaC28H31ClFN3
Molecular Weight464.03 g/mol
Exact Mass463.22
IUPAC Name4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline
SMILESC=C(Nc1ccc(Cl)cc1)C(CC)C1CCC2(CC1)CN(c1ccnc3ccc(F)cc13)C2
InChIInChI=1S/C28H31ClFN3/c1-3-24(19(2)32-23-7-4-21(29)5-8-23)20-10-13-28(14-11-20)17-33(18-28)27-12-15-31-26-9-6-22(30)16-25(26)27/h4-9,12,15-16,20,24,32H,2-3,10-11,13-14,17-18H2,1H3
InChIKeyKZPNCOSHJWLASA-UHFFFAOYSA-N
XLogP7.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline?
The IUPAC name of 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline (CID 160704771) is 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline.
What is the SMILES notation for 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline?
The canonical SMILES for 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline is C=C(Nc1ccc(Cl)cc1)C(CC)C1CCC2(CC1)CN(c1ccnc3ccc(F)cc13)C2.
What is the InChIKey of 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline?
The InChIKey is KZPNCOSHJWLASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3/c1-3-24(19(2)32-23-7-4-21(29)5-8-23)20-10-13-28(14-11-20)17-33(18-28)27-12-15-31-26-9-6-22(30)16-25(26)27/h4-9,12,15-16,20,24,32H,2-3,10-11,13-14,17-18H2,1H3.
What are the key properties of 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline?
4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline has a molecular weight of 464.03 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonan-7-yl]pent-1-en-2-yl]aniline is sourced from PubChem (CID 160704771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).