4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide

C24H21FN4O2 — CID 153289131

IUPAC4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21FN4O2/c1-13(29-23(30)15-4-2-14(11-26)3-5-15)22-18-9-17(10-19(18)22)31-24-20-8-16(25)6-7-21(20)27-12-28-24/h2-8,12-13,17-19,22H,9-10H2,1H3,(H,29,30)/t13-,17?,18-,19+,22?/m0/s1
InChIKeyHCQVQXSJLOZRDT-HVNOUPSWSA-N
MW416.46 g/mol
LogP3.86
Rot. Bonds5

About 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide

4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide (PubChem CID 153289131) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
PubChem CID153289131
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21FN4O2/c1-13(29-23(30)15-4-2-14(11-26)3-5-15)22-18-9-17(10-19(18)22)31-24-20-8-16(25)6-7-21(20)27-12-28-24/h2-8,12-13,17-19,22H,9-10H2,1H3,(H,29,30)/t13-,17?,18-,19+,22?/m0/s1
InChIKeyHCQVQXSJLOZRDT-HVNOUPSWSA-N
XLogP3.86
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919
N-[1-[(1S,5R)-3-(7-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]-6-methoxypyridine-3-carboxamide
CID 153289054
4-cyano-N-[(1R)-1-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 146987557
5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate
CID 159852707
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
4-(4-methylcyclohexyl)oxyquinazoline-6-carbonitrile
CID 170368343
N-(6-cyanopyridazin-3-yl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
CID 146318533
4-chloro-N-[1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615918
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-4-carboxamide
CID 146470800
N-methyl-4-(4-propan-2-yloxyquinazolin-6-yl)benzamide
CID 68604098
N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide
CID 157143023
3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide (CID 153289131) is 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The InChIKey is HCQVQXSJLOZRDT-HVNOUPSWSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-13(29-23(30)15-4-2-14(11-26)3-5-15)22-18-9-17(10-19(18)22)31-24-20-8-16(25)6-7-21(20)27-12-28-24/h2-8,12-13,17-19,22H,9-10H2,1H3,(H,29,30)/t13-,17?,18-,19+,22?/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide has a molecular weight of 416.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide is sourced from PubChem (CID 153289131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).