[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C17H22F3N3O2 — CID 137341326

IUPAC[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)14-12-3-1-2-4-13(12)21-15(22-14)23-7-11-8-25-6-5-16(11,9-23)10-24/h11,24H,1-10H2/t11-,16-/m1/s1
InChIKeyNHMFLXUKRAZCAX-BDJLRTHQSA-N
MW357.38 g/mol
LogP2.21
Rot. Bonds2

About [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137341326) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137341326
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)14-12-3-1-2-4-13(12)21-15(22-14)23-7-11-8-25-6-5-16(11,9-23)10-24/h11,24H,1-10H2/t11-,16-/m1/s1
InChIKeyNHMFLXUKRAZCAX-BDJLRTHQSA-N
XLogP2.21
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137341326) is [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is OC[C@]12CCOC[C@H]1CN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2.
What is the InChIKey of [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is NHMFLXUKRAZCAX-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c18-17(19,20)14-12-3-1-2-4-13(12)21-15(22-14)23-7-11-8-25-6-5-16(11,9-23)10-24/h11,24H,1-10H2/t11-,16-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 357.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137341326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).