3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine

C19H20BrN3O — CID 143944606

IUPAC3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
SMILESCN1OC2(CC(c3ccccc3)CCc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C19H20BrN3O/c1-23-18(21)22-19(24-23)12-15(13-5-3-2-4-6-13)8-7-14-9-10-16(20)11-17(14)19/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22)
InChIKeyHAMJYLPHBIPNFY-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.91
Rot. Bonds1

About 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine

3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine (PubChem CID 143944606) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine.

Molecular Properties

Compound Name3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
PubChem CID143944606
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
SMILESCN1OC2(CC(c3ccccc3)CCc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C19H20BrN3O/c1-23-18(21)22-19(24-23)12-15(13-5-3-2-4-6-13)8-7-14-9-10-16(20)11-17(14)19/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22)
InChIKeyHAMJYLPHBIPNFY-UHFFFAOYSA-N
XLogP3.91
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91092630
7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
CID 58423855
2-methyl-6'-(3-methylphenyl)-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydro-1H-naphthalene]-3-amine
CID 143944618
CID 70239648
CID 70239648
CID 58424260
CID 58424260
CID 58197281
CID 58197281
(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 159265357
CID 159304384
CID 159304384
6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159783200
2-amino-3-(5-bromo-2,3-dihydro-1H-inden-1-yl)-5,5-diphenylimidazol-4-one
CID 59388807
CID 58424720
CID 58424720
3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
CID 158163076

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine?
The IUPAC name of 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine (CID 143944606) is 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine.
What is the SMILES notation for 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine?
The canonical SMILES for 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine is CN1OC2(CC(c3ccccc3)CCc3ccc(Br)cc32)N=C1N.
What is the InChIKey of 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine?
The InChIKey is HAMJYLPHBIPNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c1-23-18(21)22-19(24-23)12-15(13-5-3-2-4-6-13)8-7-14-9-10-16(20)11-17(14)19/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22).
What are the key properties of 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine?
3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine has a molecular weight of 386.29 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine is sourced from PubChem (CID 143944606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).