2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C18H22ClN5O — CID 168785764

IUPAC2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCC(C)N1CCN2c3cc(-c4cccc(Cl)c4O)nnc3NC[C@@H]2C1
InChIInChI=1S/C18H22ClN5O/c1-11(2)23-6-7-24-12(10-23)9-20-18-16(24)8-15(21-22-18)13-4-3-5-14(19)17(13)25/h3-5,8,11-12,25H,6-7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyGRVOLPUYMWETHC-GFCCVEGCSA-N
MW359.86 g/mol
LogP2.83
Rot. Bonds2

About 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 168785764) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
PubChem CID168785764
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCC(C)N1CCN2c3cc(-c4cccc(Cl)c4O)nnc3NC[C@@H]2C1
InChIInChI=1S/C18H22ClN5O/c1-11(2)23-6-7-24-12(10-23)9-20-18-16(24)8-15(21-22-18)13-4-3-5-14(19)17(13)25/h3-5,8,11-12,25H,6-7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyGRVOLPUYMWETHC-GFCCVEGCSA-N
XLogP2.83
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The IUPAC name of 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 168785764) is 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.
What is the SMILES notation for 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The canonical SMILES for 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is CC(C)N1CCN2c3cc(-c4cccc(Cl)c4O)nnc3NC[C@@H]2C1.
What is the InChIKey of 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The InChIKey is GRVOLPUYMWETHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-11(2)23-6-7-24-12(10-23)9-20-18-16(24)8-15(21-22-18)13-4-3-5-14(19)17(13)25/h3-5,8,11-12,25H,6-7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 359.86 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 168785764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).