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

C20H25ClN4O3 — CID 137416048

IUPAC5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOC1(C)CN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C20H25ClN4O3/c1-19(27-2)10-25(11-19)9-14-22-13-8-12(21)16-15(17(13)28-14)20(24-18(26)23-16)6-4-3-5-7-20/h8H,3-7,9-11H2,1-2H3,(H2,23,24,26)
InChIKeyFIWQVLYLPLDEPY-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.00
Rot. Bonds3

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

5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416048) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-chloro-2-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416048
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOC1(C)CN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C20H25ClN4O3/c1-19(27-2)10-25(11-19)9-14-22-13-8-12(21)16-15(17(13)28-14)20(24-18(26)23-16)6-4-3-5-7-20/h8H,3-7,9-11H2,1-2H3,(H2,23,24,26)
InChIKeyFIWQVLYLPLDEPY-UHFFFAOYSA-N
XLogP4.00
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416048) is 5-chloro-2-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is COC1(C)CN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1.
What is the InChIKey of 5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is FIWQVLYLPLDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-19(27-2)10-25(11-19)9-14-22-13-8-12(21)16-15(17(13)28-14)20(24-18(26)23-16)6-4-3-5-7-20/h8H,3-7,9-11H2,1-2H3,(H2,23,24,26).
What are the key properties of 5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 404.90 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methoxy-3-methylazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).