2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

C17H21F3N4O — CID 72931102

IUPAC2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C1NCCCC12CCN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)13-11-4-1-2-5-12(11)22-15(23-13)24-9-7-16(10-24)6-3-8-21-14(16)25/h1-10H2,(H,21,25)
InChIKeyGBZPIHPZJYYXTE-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.48
Rot. Bonds1

About 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72931102) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72931102
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C1NCCCC12CCN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)13-11-4-1-2-5-12(11)22-15(23-13)24-9-7-16(10-24)6-3-8-21-14(16)25/h1-10H2,(H,21,25)
InChIKeyGBZPIHPZJYYXTE-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one (CID 72931102) is 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one is O=C1NCCCC12CCN(c1nc3c(c(C(F)(F)F)n1)CCCC3)C2.
What is the InChIKey of 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is GBZPIHPZJYYXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)13-11-4-1-2-5-12(11)22-15(23-13)24-9-7-16(10-24)6-3-8-21-14(16)25/h1-10H2,(H,21,25).
What are the key properties of 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one?
2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 354.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).