5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C21H27ClN4O3 — CID 137415925

IUPAC5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOCC1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C21H27ClN4O3/c1-28-12-13-5-8-26(10-13)11-16-23-15-9-14(22)18-17(19(15)29-16)21(25-20(27)24-18)6-3-2-4-7-21/h9,13H,2-8,10-12H2,1H3,(H2,24,25,27)
InChIKeyHEYZQXUNFNWJGC-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.24
Rot. Bonds4

About 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415925) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415925
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOCC1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C21H27ClN4O3/c1-28-12-13-5-8-26(10-13)11-16-23-15-9-14(22)18-17(19(15)29-16)21(25-20(27)24-18)6-3-2-4-7-21/h9,13H,2-8,10-12H2,1H3,(H2,24,25,27)
InChIKeyHEYZQXUNFNWJGC-UHFFFAOYSA-N
XLogP4.24
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415925) is 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]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-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is COCC1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1.
What is the InChIKey of 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is HEYZQXUNFNWJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-28-12-13-5-8-26(10-13)11-16-23-15-9-14(22)18-17(19(15)29-16)21(25-20(27)24-18)6-3-2-4-7-21/h9,13H,2-8,10-12H2,1H3,(H2,24,25,27).
What are the key properties of 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 418.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).