(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C13H13N3 — CID 164669962

IUPAC(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES[2H]c1nc2cc3c(cc2nc1[2H])[C@H]1CNC[C@@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+/i1D,2D
InChIKeyJQSHBVHOMNKWFT-VZWUKYJHSA-N
MW213.28 g/mol
LogP1.80
Rot. Bonds

About (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 164669962) has the molecular formula C13H13N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID164669962
Molecular FormulaC13H13N3
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES[2H]c1nc2cc3c(cc2nc1[2H])[C@H]1CNC[C@@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+/i1D,2D
InChIKeyJQSHBVHOMNKWFT-VZWUKYJHSA-N
XLogP1.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene with MolForge

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Related Compounds

(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 11608185
5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene;hydrobromide
CID 75164726
oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 46181479
6,7-dimethyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 10198642
2,3-dihydroxybutanedioic acid;(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 53486179
5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 154703516
N-[5-(methylideneamino)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-4-yl]methanimine
CID 91604553
6-pyridin-3-yl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 138699114
5,13-diazatetracyclo[9.3.1.02,10.04,8]pentadeca-2(10),3,5,8-tetraene
CID 58034287
(1S,8R)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 11232816
4-ethynyl-5-methyl-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 87994494
(12R)-14-methyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 58942373

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 164669962) is (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is [2H]c1nc2cc3c(cc2nc1[2H])[C@H]1CNC[C@@H]3C1.
What is the InChIKey of (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is JQSHBVHOMNKWFT-VZWUKYJHSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+/i1D,2D.
What are the key properties of (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 213.28 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 164669962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).