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

C21H27ClN4O2 — CID 137416510

IUPAC5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC1CCCCN1Cc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H27ClN4O2/c1-13-7-3-6-10-26(13)12-16-23-15-11-14(22)18-17(19(15)28-16)21(25-20(27)24-18)8-4-2-5-9-21/h11,13H,2-10,12H2,1H3,(H2,24,25,27)
InChIKeyDQSVFRXTUGLVSJ-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.15
Rot. Bonds2

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

5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416510) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylpiperidin-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-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416510
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC1CCCCN1Cc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H27ClN4O2/c1-13-7-3-6-10-26(13)12-16-23-15-11-14(22)18-17(19(15)28-16)21(25-20(27)24-18)8-4-2-5-9-21/h11,13H,2-10,12H2,1H3,(H2,24,25,27)
InChIKeyDQSVFRXTUGLVSJ-UHFFFAOYSA-N
XLogP5.15
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylpiperidin-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-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416510) is 5-chloro-2-[(2-methylpiperidin-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-[(2-methylpiperidin-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-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is CC1CCCCN1Cc1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is DQSVFRXTUGLVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-13-7-3-6-10-26(13)12-16-23-15-11-14(22)18-17(19(15)28-16)21(25-20(27)24-18)8-4-2-5-9-21/h11,13H,2-10,12H2,1H3,(H2,24,25,27).
What are the key properties of 5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 402.93 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylpiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).