5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C21H23ClF3N5O3 — CID 137415829

IUPAC5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H23ClF3N5O3/c22-12-10-13-16(14-15(12)27-19(32)28-20(14)4-2-1-3-5-20)33-17(26-13)18(31)30-8-6-29(7-9-30)11-21(23,24)25/h10H,1-9,11H2,(H2,27,28,32)
InChIKeyPJXVEUVUERTMKY-UHFFFAOYSA-N
MW485.89 g/mol
LogP4.10
Rot. Bonds2

About 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415829) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 g/mol. Its IUPAC name is 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415829
Molecular FormulaC21H23ClF3N5O3
Molecular Weight485.89 g/mol
Exact Mass485.14
IUPAC Name5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H23ClF3N5O3/c22-12-10-13-16(14-15(12)27-19(32)28-20(14)4-2-1-3-5-20)33-17(26-13)18(31)30-8-6-29(7-9-30)11-21(23,24)25/h10H,1-9,11H2,(H2,27,28,32)
InChIKeyPJXVEUVUERTMKY-UHFFFAOYSA-N
XLogP4.10
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415829) is 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)(F)F)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is PJXVEUVUERTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c22-12-10-13-16(14-15(12)27-19(32)28-20(14)4-2-1-3-5-20)33-17(26-13)18(31)30-8-6-29(7-9-30)11-21(23,24)25/h10H,1-9,11H2,(H2,27,28,32).
What are the key properties of 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 485.89 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).