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

C23H32ClN5O3 — CID 142516414

IUPAC5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
SMILESCC.CCN1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C21H26ClN5O3.C2H6/c1-2-26-8-10-27(11-9-26)19(28)18-23-14-12-13(22)16-15(17(14)30-18)21(25-20(29)24-16)6-4-3-5-7-21;1-2/h12H,2-11H2,1H3,(H2,24,25,29);1-2H3
InChIKeyCZXCOYXPSAVPTE-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.58
Rot. Bonds2

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

5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane (PubChem CID 142516414) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane.

Molecular Properties

Compound Name5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
PubChem CID142516414
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC Name5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
SMILESCC.CCN1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C21H26ClN5O3.C2H6/c1-2-26-8-10-27(11-9-26)19(28)18-23-14-12-13(22)16-15(17(14)30-18)21(25-20(29)24-16)6-4-3-5-7-21;1-2/h12H,2-11H2,1H3,(H2,24,25,29);1-2H3
InChIKeyCZXCOYXPSAVPTE-UHFFFAOYSA-N
XLogP4.58
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.58
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-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The IUPAC name of 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane (CID 142516414) is 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane.
What is the SMILES notation for 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The canonical SMILES for 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane is CC.CCN1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1.
What is the InChIKey of 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The InChIKey is CZXCOYXPSAVPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3.C2H6/c1-2-26-8-10-27(11-9-26)19(28)18-23-14-12-13(22)16-15(17(14)30-18)21(25-20(29)24-16)6-4-3-5-7-21;1-2/h12H,2-11H2,1H3,(H2,24,25,29);1-2H3.
What are the key properties of 5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane has a molecular weight of 461.99 g/mol, XLogP of 4.58, 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-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane is sourced from PubChem (CID 142516414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).