(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane

C15H15N — CID 171379636

IUPAC(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(C34CNC[C@H]3C4)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15?/m1/s1/i1D,2D,3D,4D,5D,6D,7D
InChIKeyHKHCSWPSUSWGLI-FDGPQVJDSA-N
MW216.33 g/mol
LogP2.70
Rot. Bonds1

About (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane

(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 171379636) has the molecular formula C15H15N and a molecular weight of 216.33 g/mol. Its IUPAC name is (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID171379636
Molecular FormulaC15H15N
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(C34CNC[C@H]3C4)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15?/m1/s1/i1D,2D,3D,4D,5D,6D,7D
InChIKeyHKHCSWPSUSWGLI-FDGPQVJDSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane (CID 171379636) is (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane is [2H]c1c([2H])c([2H])c2c([2H])c(C34CNC[C@H]3C4)c([2H])c([2H])c2c1[2H].
What is the InChIKey of (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is HKHCSWPSUSWGLI-FDGPQVJDSA-N. The full InChI is InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15?/m1/s1/i1D,2D,3D,4D,5D,6D,7D.
What are the key properties of (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane?
(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 216.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 171379636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).