1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine

C22H31F2N3O — CID 143715266

IUPAC1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine
SMILESC=C1C(C)=CN(C(C)CF)c2c1cc(F)c(N1CCC(N)(CCC)C1)c2OC
InChIInChI=1S/C22H31F2N3O/c1-6-7-22(25)8-9-26(13-22)20-18(24)10-17-16(4)14(2)12-27(15(3)11-23)19(17)21(20)28-5/h10,12,15H,4,6-9,11,13,25H2,1-3,5H3
InChIKeyRKJVXGOAYVKISR-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.64
Rot. Bonds6

About 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine

1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine (PubChem CID 143715266) has the molecular formula C22H31F2N3O and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine
PubChem CID143715266
Molecular FormulaC22H31F2N3O
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine
SMILESC=C1C(C)=CN(C(C)CF)c2c1cc(F)c(N1CCC(N)(CCC)C1)c2OC
InChIInChI=1S/C22H31F2N3O/c1-6-7-22(25)8-9-26(13-22)20-18(24)10-17-16(4)14(2)12-27(15(3)11-23)19(17)21(20)28-5/h10,12,15H,4,6-9,11,13,25H2,1-3,5H3
InChIKeyRKJVXGOAYVKISR-UHFFFAOYSA-N
XLogP4.64
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine?
The IUPAC name of 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine (CID 143715266) is 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine.
What is the SMILES notation for 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine?
The canonical SMILES for 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine is C=C1C(C)=CN(C(C)CF)c2c1cc(F)c(N1CCC(N)(CCC)C1)c2OC.
What is the InChIKey of 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine?
The InChIKey is RKJVXGOAYVKISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O/c1-6-7-22(25)8-9-26(13-22)20-18(24)10-17-16(4)14(2)12-27(15(3)11-23)19(17)21(20)28-5/h10,12,15H,4,6-9,11,13,25H2,1-3,5H3.
What are the key properties of 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine?
1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine has a molecular weight of 391.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-1-(1-fluoropropan-2-yl)-8-methoxy-3-methyl-4-methylidenequinolin-7-yl]-3-propylpyrrolidin-3-amine is sourced from PubChem (CID 143715266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).