(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane

C18H15ClFNO2 — CID 175819147

IUPAC(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc([C@]23C[C@H]2CN(c2ccc4c(c2)OCO4)C3)c(Cl)c1
InChIInChI=1S/C18H15ClFNO2/c19-15-5-12(20)1-3-14(15)18-7-11(18)8-21(9-18)13-2-4-16-17(6-13)23-10-22-16/h1-6,11H,7-10H2/t11-,18-/m0/s1
InChIKeyDGQWAUJHFTZPPL-VOJFVSQTSA-N
MW331.77 g/mol
LogP3.99
Rot. Bonds2

About (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 175819147) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID175819147
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc([C@]23C[C@H]2CN(c2ccc4c(c2)OCO4)C3)c(Cl)c1
InChIInChI=1S/C18H15ClFNO2/c19-15-5-12(20)1-3-14(15)18-7-11(18)8-21(9-18)13-2-4-16-17(6-13)23-10-22-16/h1-6,11H,7-10H2/t11-,18-/m0/s1
InChIKeyDGQWAUJHFTZPPL-VOJFVSQTSA-N
XLogP3.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide
CID 155790779
1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 142391765
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
CID 135192964
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine
CID 47010663
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)-6-fluoroindol-3-amine
CID 70844610
1-(1,3-benzodioxol-5-yl)-3,3-diethylpiperazine
CID 64924440
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane (CID 175819147) is (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane is Fc1ccc([C@]23C[C@H]2CN(c2ccc4c(c2)OCO4)C3)c(Cl)c1.
What is the InChIKey of (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is DGQWAUJHFTZPPL-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c19-15-5-12(20)1-3-14(15)18-7-11(18)8-21(9-18)13-2-4-16-17(6-13)23-10-22-16/h1-6,11H,7-10H2/t11-,18-/m0/s1.
What are the key properties of (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 331.77 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 175819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).