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

C20H25ClN4O3 — CID 137415967

IUPAC5-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
SMILESO=C1Nc2c(Cl)cc3nc(CN4CCC[C@@H]4CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H25ClN4O3/c21-13-9-14-18(28-15(22-14)10-25-8-4-5-12(25)11-26)16-17(13)23-19(27)24-20(16)6-2-1-3-7-20/h9,12,26H,1-8,10-11H2,(H2,23,24,27)/t12-/m1/s1
InChIKeySTDRATZIMUEVRF-GFCCVEGCSA-N
MW404.90 g/mol
LogP3.73
Rot. Bonds3

About 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

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 (PubChem CID 137415967) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID137415967
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name5-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
SMILESO=C1Nc2c(Cl)cc3nc(CN4CCC[C@@H]4CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H25ClN4O3/c21-13-9-14-18(28-15(22-14)10-25-8-4-5-12(25)11-26)16-17(13)23-19(27)24-20(16)6-2-1-3-7-20/h9,12,26H,1-8,10-11H2,(H2,23,24,27)/t12-/m1/s1
InChIKeySTDRATZIMUEVRF-GFCCVEGCSA-N
XLogP3.73
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2c(Cl)cc3nc(CN4CCC[C@@H]4CO)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 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?
The InChIKey is STDRATZIMUEVRF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c21-13-9-14-18(28-15(22-14)10-25-8-4-5-12(25)11-26)16-17(13)23-19(27)24-20(16)6-2-1-3-7-20/h9,12,26H,1-8,10-11H2,(H2,23,24,27)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 404.90 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137415967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).