5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one

C40H50F2N6O2 — CID 159004986

IUPAC5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one
SMILESC=CCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O.CCCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O
InChIInChI=1S/C20H26FN3O.C20H24FN3O/c2*1-5-9-23-17(25)16-14(21)7-6-8-15(16)22-18(23)24-13-10-19(2,3)12-20(24,4)11-13/h6-8,13H,5,9-12H2,1-4H3;5-8,13H,1,9-12H2,2-4H3/t2*13-,20-/m11/s1
InChIKeyJRUSFCFIYDTGQR-CXCPVZQESA-N
MW684.88 g/mol
LogP7.98
Rot. Bonds6

About 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one

5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one (PubChem CID 159004986) has the molecular formula C40H50F2N6O2 and a molecular weight of 684.88 g/mol. Its IUPAC name is 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one
PubChem CID159004986
Molecular FormulaC40H50F2N6O2
Molecular Weight684.88 g/mol
Exact Mass684.40
IUPAC Name5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one
SMILESC=CCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O.CCCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O
InChIInChI=1S/C20H26FN3O.C20H24FN3O/c2*1-5-9-23-17(25)16-14(21)7-6-8-15(16)22-18(23)24-13-10-19(2,3)12-20(24,4)11-13/h6-8,13H,5,9-12H2,1-4H3;5-8,13H,1,9-12H2,2-4H3/t2*13-,20-/m11/s1
InChIKeyJRUSFCFIYDTGQR-CXCPVZQESA-N
XLogP7.98
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one (CID 159004986) is 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one is C=CCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O.CCCn1c(N2[C@@H]3CC(C)(C)C[C@@]2(C)C3)nc2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one?
The InChIKey is JRUSFCFIYDTGQR-CXCPVZQESA-N. The full InChI is InChI=1S/C20H26FN3O.C20H24FN3O/c2*1-5-9-23-17(25)16-14(21)7-6-8-15(16)22-18(23)24-13-10-19(2,3)12-20(24,4)11-13/h6-8,13H,5,9-12H2,1-4H3;5-8,13H,1,9-12H2,2-4H3/t2*13-,20-/m11/s1.
What are the key properties of 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one?
5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one has a molecular weight of 684.88 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one is sourced from PubChem (CID 159004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).