2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one

C22H26N4O2 — CID 667019

IUPAC2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
InChIInChI=1S/C22H26N4O2/c1-21(2)12-15-18(16(27)13-21)22(10-6-3-7-11-22)26-19(23-15)25-20-24-14-8-4-5-9-17(14)28-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGFPQQSNHDLDFLL-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.55
Rot. Bonds1

About 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one

2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one (PubChem CID 667019) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one
PubChem CID667019
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
InChIInChI=1S/C22H26N4O2/c1-21(2)12-15-18(16(27)13-21)22(10-6-3-7-11-22)26-19(23-15)25-20-24-14-8-4-5-9-17(14)28-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGFPQQSNHDLDFLL-UHFFFAOYSA-N
XLogP4.55
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one with MolForge

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Related Compounds

Acetamide, N-(4,5-diphenyl-2-oxazolyl)-
CID 37200
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11396148
N-(4-Ethylphenyl)-5-methylbenzo[d]oxazol-2-amine
CID 24759786
N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 39918957
N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 2003439
N-(2-fluorophenyl)-1,3-benzoxazol-2-amine
CID 1505210

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one (CID 667019) is 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one?
The InChIKey is GFPQQSNHDLDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-21(2)12-15-18(16(27)13-21)22(10-6-3-7-11-22)26-19(23-15)25-20-24-14-8-4-5-9-17(14)28-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one?
2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one has a molecular weight of 378.48 g/mol, XLogP of 4.55, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclohexane]-5-one is sourced from PubChem (CID 667019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).