2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

C12H16ClN3O3 — CID 90448661

IUPAC2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(Cl)nc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C12H16ClN3O3/c1-12(2,17)9-8-10(15-11(13)14-9)16-3-4-18-5-7(16)6-19-8/h7,17H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyXDGDMRYETHZSKE-ZETCQYMHSA-N
MW285.73 g/mol
LogP0.95
Rot. Bonds1

About 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 90448661) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID90448661
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(Cl)nc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C12H16ClN3O3/c1-12(2,17)9-8-10(15-11(13)14-9)16-3-4-18-5-7(16)6-19-8/h7,17H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyXDGDMRYETHZSKE-ZETCQYMHSA-N
XLogP0.95
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The IUPAC name of 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 90448661) is 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The canonical SMILES for 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is CC(C)(O)c1nc(Cl)nc2c1OC[C@@H]1COCCN21.
What is the InChIKey of 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is XDGDMRYETHZSKE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2,17)9-8-10(15-11(13)14-9)16-3-4-18-5-7(16)6-19-8/h7,17H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 285.73 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 90448661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).