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

C21H26ClN5O3 — CID 137415989

IUPAC5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(=O)N4CCCC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN5O3/c22-13-10-14-19(17-18(13)25-20(29)26-21(17)6-2-1-3-7-21)30-15(24-14)11-23-12-16(28)27-8-4-5-9-27/h10,23H,1-9,11-12H2,(H2,25,26,29)
InChIKeyKHUUBUFFLPQXBA-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.49
Rot. Bonds4

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

5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415989) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415989
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(=O)N4CCCC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN5O3/c22-13-10-14-19(17-18(13)25-20(29)26-21(17)6-2-1-3-7-21)30-15(24-14)11-23-12-16(28)27-8-4-5-9-27/h10,23H,1-9,11-12H2,(H2,25,26,29)
InChIKeyKHUUBUFFLPQXBA-UHFFFAOYSA-N
XLogP3.49
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-chloro-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415833
5-chloro-2-[(1,3-oxazol-2-ylmethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415796
5-chloro-2-[(oxolan-3-ylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416271
5-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415793
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
5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415997
5-chloro-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415967
5-chloro-2-(4-ethylpiperazine-1-carbonyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
CID 142516414
5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415829
5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416026
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-5-chlorospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415873
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]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-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415989) is 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]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-oxo-2-pyrrolidin-1-ylethyl)amino]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-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CNCC(=O)N4CCCC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is KHUUBUFFLPQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c22-13-10-14-19(17-18(13)25-20(29)26-21(17)6-2-1-3-7-21)30-15(24-14)11-23-12-16(28)27-8-4-5-9-27/h10,23H,1-9,11-12H2,(H2,25,26,29).
What are the key properties of 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 431.92 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).