[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol

C15H20F3N3O2 — CID 70748020

IUPAC[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-3-1-2-4-12(11)19-14(20-13)21-5-6-23-9-10(7-21)8-22/h10,22H,1-9H2
InChIKeyIXUKFGRWBISERD-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.82
Rot. Bonds2

About [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol

[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol (PubChem CID 70748020) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
PubChem CID70748020
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-3-1-2-4-12(11)19-14(20-13)21-5-6-23-9-10(7-21)8-22/h10,22H,1-9H2
InChIKeyIXUKFGRWBISERD-UHFFFAOYSA-N
XLogP1.82
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol (CID 70748020) is [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol is OCC1COCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C1.
What is the InChIKey of [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol?
The InChIKey is IXUKFGRWBISERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-3-1-2-4-12(11)19-14(20-13)21-5-6-23-9-10(7-21)8-22/h10,22H,1-9H2.
What are the key properties of [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol?
[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol has a molecular weight of 331.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70748020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).