[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C18H24F3N3O — CID 165421513

IUPAC[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C18H24F3N3O/c1-2-17(10-25)9-11-7-8-14(17)24(11)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h11,14,25H,2-10H2,1H3/t11-,14+,17-/m1/s1
InChIKeyQNMKSMBVONKCRJ-HYSWKAIVSA-N
MW355.40 g/mol
LogP3.50
Rot. Bonds3

About [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 165421513) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID165421513
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C18H24F3N3O/c1-2-17(10-25)9-11-7-8-14(17)24(11)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h11,14,25H,2-10H2,1H3/t11-,14+,17-/m1/s1
InChIKeyQNMKSMBVONKCRJ-HYSWKAIVSA-N
XLogP3.50
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 165421513) is [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is QNMKSMBVONKCRJ-HYSWKAIVSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-2-17(10-25)9-11-7-8-14(17)24(11)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h11,14,25H,2-10H2,1H3/t11-,14+,17-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 355.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 165421513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).