1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone

C29H30FN3OSi — CID 158800361

IUPAC1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone
SMILESC[Si]1(C)CCN(Cc2ccc(-c3cc(C(=O)Cc4ccccn4)c4cc(F)ccc4n3)cc2)CC1
InChIInChI=1S/C29H30FN3OSi/c1-35(2)15-13-33(14-16-35)20-21-6-8-22(9-7-21)28-19-26(25-17-23(30)10-11-27(25)32-28)29(34)18-24-5-3-4-12-31-24/h3-12,17,19H,13-16,18,20H2,1-2H3
InChIKeyITKDIVHTVWETNE-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.39
Rot. Bonds6

About 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone

1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone (PubChem CID 158800361) has the molecular formula C29H30FN3OSi and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone
PubChem CID158800361
Molecular FormulaC29H30FN3OSi
Molecular Weight483.66 g/mol
Exact Mass483.21
IUPAC Name1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone
SMILESC[Si]1(C)CCN(Cc2ccc(-c3cc(C(=O)Cc4ccccn4)c4cc(F)ccc4n3)cc2)CC1
InChIInChI=1S/C29H30FN3OSi/c1-35(2)15-13-33(14-16-35)20-21-6-8-22(9-7-21)28-19-26(25-17-23(30)10-11-27(25)32-28)29(34)18-24-5-3-4-12-31-24/h3-12,17,19H,13-16,18,20H2,1-2H3
InChIKeyITKDIVHTVWETNE-UHFFFAOYSA-N
XLogP6.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone (CID 158800361) is 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone is C[Si]1(C)CCN(Cc2ccc(-c3cc(C(=O)Cc4ccccn4)c4cc(F)ccc4n3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone?
The InChIKey is ITKDIVHTVWETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3OSi/c1-35(2)15-13-33(14-16-35)20-21-6-8-22(9-7-21)28-19-26(25-17-23(30)10-11-27(25)32-28)29(34)18-24-5-3-4-12-31-24/h3-12,17,19H,13-16,18,20H2,1-2H3.
What are the key properties of 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone?
1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone has a molecular weight of 483.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4,4-dimethyl-1,4-azasilinan-1-yl)methyl]phenyl]-6-fluoroquinolin-4-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 158800361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).