(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide

C13H14Cl2N2O — CID 46855641

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C13H14Cl2N2O/c14-9-2-1-8(5-10(9)15)12-3-4-17-7-13(12,6-12)11(16)18/h1-2,5,17H,3-4,6-7H2,(H2,16,18)/t12-,13-/m1/s1
InChIKeyRFTBXAYWUQYHOQ-CHWSQXEVSA-N
MW285.17 g/mol
LogP2.10
Rot. Bonds2

About (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide

(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 46855641) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID46855641
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C13H14Cl2N2O/c14-9-2-1-8(5-10(9)15)12-3-4-17-7-13(12,6-12)11(16)18/h1-2,5,17H,3-4,6-7H2,(H2,16,18)/t12-,13-/m1/s1
InChIKeyRFTBXAYWUQYHOQ-CHWSQXEVSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide (CID 46855641) is (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide is NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is RFTBXAYWUQYHOQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c14-9-2-1-8(5-10(9)15)12-3-4-17-7-13(12,6-12)11(16)18/h1-2,5,17H,3-4,6-7H2,(H2,16,18)/t12-,13-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide?
(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 285.17 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 46855641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).