4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C19H26F3N3O3 — CID 135104663

IUPAC4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESOCC1(O)CCOC2(CCN(c3nc4c(c(C(F)(F)F)n3)CCCC4)CC2)C1
InChIInChI=1S/C19H26F3N3O3/c20-19(21,22)15-13-3-1-2-4-14(13)23-16(24-15)25-8-5-18(6-9-25)11-17(27,12-26)7-10-28-18/h26-27H,1-12H2
InChIKeyMXGIURLTDOURTE-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.25
Rot. Bonds2

About 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 135104663) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID135104663
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESOCC1(O)CCOC2(CCN(c3nc4c(c(C(F)(F)F)n3)CCCC4)CC2)C1
InChIInChI=1S/C19H26F3N3O3/c20-19(21,22)15-13-3-1-2-4-14(13)23-16(24-15)25-8-5-18(6-9-25)11-17(27,12-26)7-10-28-18/h26-27H,1-12H2
InChIKeyMXGIURLTDOURTE-UHFFFAOYSA-N
XLogP2.25
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 17382095
1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-amine
CID 82192137
1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
CID 56902333
4-(hydroxymethyl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-ol
CID 56750759
[(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
2-piperidin-1-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737989
2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]acetic acid
CID 170886771
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667393
N-cyclopropyl-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxamide
CID 56918333
4-methyl-9-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 164690274
(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
CID 95712864
[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 135103059

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 135104663) is 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is OCC1(O)CCOC2(CCN(c3nc4c(c(C(F)(F)F)n3)CCCC4)CC2)C1.
What is the InChIKey of 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is MXGIURLTDOURTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c20-19(21,22)15-13-3-1-2-4-14(13)23-16(24-15)25-8-5-18(6-9-25)11-17(27,12-26)7-10-28-18/h26-27H,1-12H2.
What are the key properties of 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 401.43 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 135104663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).