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

C13H17ClN2O3 — CID 163482028

IUPAC2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(Cl)cc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C13H17ClN2O3/c1-13(2,17)12-11-9(5-10(14)15-12)16-3-4-18-6-8(16)7-19-11/h5,8,17H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyCFJJMWKPYMCNBS-QMMMGPOBSA-N
MW284.74 g/mol
LogP1.56
Rot. Bonds1

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

2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 163482028) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[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-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID163482028
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(Cl)cc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C13H17ClN2O3/c1-13(2,17)12-11-9(5-10(14)15-12)16-3-4-18-6-8(16)7-19-11/h5,8,17H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyCFJJMWKPYMCNBS-QMMMGPOBSA-N
XLogP1.56
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

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
2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 123759640
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol
CID 129248823
4-chloro-2-methyl-6-[4-(oxolan-3-yl)piperazin-1-yl]pyrimidine
CID 71846233
2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
CID 88868223
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
6-ethyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,6-dien-4-one
CID 144702753
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
CID 90448705
(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine
CID 168948415
1-[4-(6-chloro-2-methylpyrimidin-4-yl)morpholin-3-yl]propan-2-ol
CID 133476628
1-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 71996182

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[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-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 163482028) is 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[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-1,5-diazatricyclo[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-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is CC(C)(O)c1nc(Cl)cc2c1OC[C@@H]1COCCN21.
What is the InChIKey of 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is CFJJMWKPYMCNBS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,17)12-11-9(5-10(14)15-12)16-3-4-18-6-8(16)7-19-11/h5,8,17H,3-4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 284.74 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 163482028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).