N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide

C23H24FN3O2 — CID 146318438

IUPACN-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide
SMILESCC(C(=O)NC12CC(N)(C1)C2)[C@@H]1C2=C[C@H](Oc3ccnc4ccc(F)cc34)C[C@H]21
InChIInChI=1S/C23H24FN3O2/c1-12(21(28)27-23-9-22(25,10-23)11-23)20-15-7-14(8-16(15)20)29-19-4-5-26-18-3-2-13(24)6-17(18)19/h2-7,12,14,16,20H,8-11,25H2,1H3,(H,27,28)/t12?,14-,16+,20+,22?,23?/m0/s1
InChIKeyBFVULJMDJIMLAW-QZHXNTBCSA-N
MW393.46 g/mol
LogP3.08
Rot. Bonds5

About N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide

N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide (PubChem CID 146318438) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide.

Molecular Properties

Compound NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide
PubChem CID146318438
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide
SMILESCC(C(=O)NC12CC(N)(C1)C2)[C@@H]1C2=C[C@H](Oc3ccnc4ccc(F)cc34)C[C@H]21
InChIInChI=1S/C23H24FN3O2/c1-12(21(28)27-23-9-22(25,10-23)11-23)20-15-7-14(8-16(15)20)29-19-4-5-26-18-3-2-13(24)6-17(18)19/h2-7,12,14,16,20H,8-11,25H2,1H3,(H,27,28)/t12?,14-,16+,20+,22?,23?/m0/s1
InChIKeyBFVULJMDJIMLAW-QZHXNTBCSA-N
XLogP3.08
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide with MolForge

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Related Compounds

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[3-(3-methylpyrrol-1-yl)-1-bicyclo[1.1.1]pentanyl]propanamide
CID 148843944
2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]-N-(5-methyl-2-pyridinyl)propanamide
CID 153395535
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 146318501
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide
CID 156541893
N-(6-cyclopropyl-3-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propanamide
CID 146318421
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
CID 156541889
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)butanamide
CID 146318407
2-cyclopropyl-2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]-N-(5-methylpyrazin-2-yl)acetamide
CID 153395564
N-(5-chloro-2-pyridinyl)-2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]butanamide
CID 153395566
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
(2R)-N-(2-ethoxyphenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121333278

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide?
The IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide (CID 146318438) is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide.
What is the SMILES notation for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide?
The canonical SMILES for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide is CC(C(=O)NC12CC(N)(C1)C2)[C@@H]1C2=C[C@H](Oc3ccnc4ccc(F)cc34)C[C@H]21.
What is the InChIKey of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide?
The InChIKey is BFVULJMDJIMLAW-QZHXNTBCSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-12(21(28)27-23-9-22(25,10-23)11-23)20-15-7-14(8-16(15)20)29-19-4-5-26-18-3-2-13(24)6-17(18)19/h2-7,12,14,16,20H,8-11,25H2,1H3,(H,27,28)/t12?,14-,16+,20+,22?,23?/m0/s1.
What are the key properties of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide?
N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide has a molecular weight of 393.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-[(3R,5S,6R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hex-1-enyl]propanamide is sourced from PubChem (CID 146318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).