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

C17H21ClN4O2 — CID 137415833

IUPAC5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCCNCc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C17H21ClN4O2/c1-2-19-9-12-20-11-8-10(18)14-13(15(11)24-12)17(22-16(23)21-14)6-4-3-5-7-17/h8,19H,2-7,9H2,1H3,(H2,21,22,23)
InChIKeyJUDYIVIVTMPDEN-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.89
Rot. Bonds3

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

5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415833) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415833
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCCNCc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C17H21ClN4O2/c1-2-19-9-12-20-11-8-10(18)14-13(15(11)24-12)17(22-16(23)21-14)6-4-3-5-7-17/h8,19H,2-7,9H2,1H3,(H2,21,22,23)
InChIKeyJUDYIVIVTMPDEN-UHFFFAOYSA-N
XLogP3.89
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415833) is 5-chloro-2-(ethylaminomethyl)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-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is CCNCc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is JUDYIVIVTMPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-2-19-9-12-20-11-8-10(18)14-13(15(11)24-12)17(22-16(23)21-14)6-4-3-5-7-17/h8,19H,2-7,9H2,1H3,(H2,21,22,23).
What are the key properties of 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 348.83 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).