5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one

C17H20ClN3O2 — CID 137416430

IUPAC5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one
SMILESCc1nc2cc(Cl)c3c(c2o1)C1(CCC(C)(C)CC1)NC(=O)N3
InChIInChI=1S/C17H20ClN3O2/c1-9-19-11-8-10(18)13-12(14(11)23-9)17(21-15(22)20-13)6-4-16(2,3)5-7-17/h8H,4-7H2,1-3H3,(H2,20,21,22)
InChIKeyABZSBYHWNCSIHL-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.72
Rot. Bonds

About 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one

5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one (PubChem CID 137416430) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one
PubChem CID137416430
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one
SMILESCc1nc2cc(Cl)c3c(c2o1)C1(CCC(C)(C)CC1)NC(=O)N3
InChIInChI=1S/C17H20ClN3O2/c1-9-19-11-8-10(18)13-12(14(11)23-9)17(21-15(22)20-13)6-4-16(2,3)5-7-17/h8H,4-7H2,1-3H3,(H2,20,21,22)
InChIKeyABZSBYHWNCSIHL-UHFFFAOYSA-N
XLogP4.72
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one (CID 137416430) is 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one is Cc1nc2cc(Cl)c3c(c2o1)C1(CCC(C)(C)CC1)NC(=O)N3.
What is the InChIKey of 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one?
The InChIKey is ABZSBYHWNCSIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-9-19-11-8-10(18)13-12(14(11)23-9)17(21-15(22)20-13)6-4-16(2,3)5-7-17/h8H,4-7H2,1-3H3,(H2,20,21,22).
What are the key properties of 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one?
5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one has a molecular weight of 333.82 g/mol, XLogP of 4.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one is sourced from PubChem (CID 137416430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).