5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane

C23H32ClN3O3 — CID 142516454

IUPAC5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
SMILESCC.O=C1Nc2c(Cl)cc3cc(CNCC4CCCO4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN3O3.C2H6/c22-16-10-13-9-15(12-23-11-14-5-4-8-27-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21;1-2/h9-10,14,23H,1-8,11-12H2,(H2,24,25,26);1-2H3
InChIKeyFGWRSHMFBXXKDF-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.68
Rot. Bonds4

About 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane

5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane (PubChem CID 142516454) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane.

Molecular Properties

Compound Name5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
PubChem CID142516454
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
SMILESCC.O=C1Nc2c(Cl)cc3cc(CNCC4CCCO4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN3O3.C2H6/c22-16-10-13-9-15(12-23-11-14-5-4-8-27-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21;1-2/h9-10,14,23H,1-8,11-12H2,(H2,24,25,26);1-2H3
InChIKeyFGWRSHMFBXXKDF-UHFFFAOYSA-N
XLogP5.68
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415936
5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416827
5-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137408915
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane
CID 142516442
5-chloro-N-[2-(diethylamino)-2-oxoethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
CID 137416746
5-chloro-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415961
2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde
CID 137416607
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
N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 55013130
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-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
CID 137416264
5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
CID 167656126

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The IUPAC name of 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane (CID 142516454) is 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane.
What is the SMILES notation for 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The canonical SMILES for 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane is CC.O=C1Nc2c(Cl)cc3cc(CNCC4CCCO4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
The InChIKey is FGWRSHMFBXXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3.C2H6/c22-16-10-13-9-15(12-23-11-14-5-4-8-27-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21;1-2/h9-10,14,23H,1-8,11-12H2,(H2,24,25,26);1-2H3.
What are the key properties of 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane?
5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane has a molecular weight of 433.98 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane is sourced from PubChem (CID 142516454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).