(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline

C13H16N2 — CID 10867349

IUPAC(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline
SMILESC1=CC=C2N[C@@H]3CCCC[C@H]3N=C2C=C1
InChIInChI=1S/C13H16N2/c1-2-6-10-11(7-3-1)15-13-9-5-4-8-12(13)14-10/h1-3,6-7,12-14H,4-5,8-9H2/t12-,13-/m1/s1
InChIKeyCMXUYDNNETWVTK-CHWSQXEVSA-N
MW200.29 g/mol
LogP2.35
Rot. Bonds

About (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline

(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline (PubChem CID 10867349) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline.

Molecular Properties

Compound Name(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline
PubChem CID10867349
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline
SMILESC1=CC=C2N[C@@H]3CCCC[C@H]3N=C2C=C1
InChIInChI=1S/C13H16N2/c1-2-6-10-11(7-3-1)15-13-9-5-4-8-12(13)14-10/h1-3,6-7,12-14H,4-5,8-9H2/t12-,13-/m1/s1
InChIKeyCMXUYDNNETWVTK-CHWSQXEVSA-N
XLogP2.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'colchicine_A(3)', 'substructure': 'N/A'}

Analyze (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline?
The IUPAC name of (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline (CID 10867349) is (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline.
What is the SMILES notation for (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline?
The canonical SMILES for (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline is C1=CC=C2N[C@@H]3CCCC[C@H]3N=C2C=C1.
What is the InChIKey of (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline?
The InChIKey is CMXUYDNNETWVTK-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-6-10-11(7-3-1)15-13-9-5-4-8-12(13)14-10/h1-3,6-7,12-14H,4-5,8-9H2/t12-,13-/m1/s1.
What are the key properties of (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline?
(4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline has a molecular weight of 200.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR)-2,3,4,4a,11,11a-hexahydro-1H-cyclohepta[b]quinoxaline is sourced from PubChem (CID 10867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).