5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C21H28ClN3O3 — CID 137415936

IUPAC5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)(CCO)NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H28ClN3O3/c1-20(2,8-9-26)23-12-14-10-13-11-15(22)17-16(18(13)28-14)21(25-19(27)24-17)6-4-3-5-7-21/h10-11,23,26H,3-9,12H2,1-2H3,(H2,24,25,27)
InChIKeyNZANQWCOSZTAHZ-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.63
Rot. Bonds5

About 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415936) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415936
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)(CCO)NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H28ClN3O3/c1-20(2,8-9-26)23-12-14-10-13-11-15(22)17-16(18(13)28-14)21(25-19(27)24-17)6-4-3-5-7-21/h10-11,23,26H,3-9,12H2,1-2H3,(H2,24,25,27)
InChIKeyNZANQWCOSZTAHZ-UHFFFAOYSA-N
XLogP4.63
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Related Compounds

N-[2-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methylamino]ethyl]formamide
CID 137415972
5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415929
5-chloro-2-[(oxolan-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one;ethane
CID 142516454
N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide
CID 137416275
5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 150386326
5-chloro-2-prop-1-en-2-ylspiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416880
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-2-(ethylaminomethyl)spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137415833
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-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416413
5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416357
5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
CID 137416818

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 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) is 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CC(C)(CCO)NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is NZANQWCOSZTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-20(2,8-9-26)23-12-14-10-13-11-15(22)17-16(18(13)28-14)21(25-19(27)24-17)6-4-3-5-7-21/h10-11,23,26H,3-9,12H2,1-2H3,(H2,24,25,27).
What are the key properties of 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 405.93 g/mol, XLogP of 4.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).