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

C14H17F3N4O — CID 50967190

IUPAC1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)12-9-3-1-2-4-10(9)19-13(20-12)21-7-5-11(22)18-6-8-21/h1-8H2,(H,18,22)
InChIKeyWUKKMUCLMVAHON-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.70
Rot. Bonds1

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

1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one (PubChem CID 50967190) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one
PubChem CID50967190
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)12-9-3-1-2-4-10(9)19-13(20-12)21-7-5-11(22)18-6-8-21/h1-8H2,(H,18,22)
InChIKeyWUKKMUCLMVAHON-UHFFFAOYSA-N
XLogP1.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one (CID 50967190) is 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one is O=C1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1.
What is the InChIKey of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one?
The InChIKey is WUKKMUCLMVAHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)12-9-3-1-2-4-10(9)19-13(20-12)21-7-5-11(22)18-6-8-21/h1-8H2,(H,18,22).
What are the key properties of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one?
1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one has a molecular weight of 314.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 50967190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).