3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile

C22H21N3O3 — CID 67971398

IUPAC3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESC[C@]12CCOC[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C22H21N3O3/c1-21-7-8-26-12-19(21)22(13-27-20(24)25-22)17-10-16(5-6-18(17)28-21)15-4-2-3-14(9-15)11-23/h2-6,9-10,19H,7-8,12-13H2,1H3,(H2,24,25)/t19-,21+,22+/m1/s1
InChIKeyLMHJOWPCTJQWER-HJNYFJLDSA-N
MW375.43 g/mol
LogP2.95
Rot. Bonds1

About 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile

3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (PubChem CID 67971398) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
PubChem CID67971398
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESC[C@]12CCOC[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C22H21N3O3/c1-21-7-8-26-12-19(21)22(13-27-20(24)25-22)17-10-16(5-6-18(17)28-21)15-4-2-3-14(9-15)11-23/h2-6,9-10,19H,7-8,12-13H2,1H3,(H2,24,25)/t19-,21+,22+/m1/s1
InChIKeyLMHJOWPCTJQWER-HJNYFJLDSA-N
XLogP2.95
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile with MolForge

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Related Compounds

3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile
CID 72712535
(4aR,10R,10aR)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950216
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67970604
3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile
CID 67609594
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)-4a-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950145
(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950257
CID 58424026
CID 58424026
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
CID 53464564
CID 71077829
CID 71077829
3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
CID 77193641

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The IUPAC name of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (CID 67971398) is 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.
What is the SMILES notation for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The canonical SMILES for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is C[C@]12CCOC[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2.
What is the InChIKey of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The InChIKey is LMHJOWPCTJQWER-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-21-7-8-26-12-19(21)22(13-27-20(24)25-22)17-10-16(5-6-18(17)28-21)15-4-2-3-14(9-15)11-23/h2-6,9-10,19H,7-8,12-13H2,1H3,(H2,24,25)/t19-,21+,22+/m1/s1.
What are the key properties of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is sourced from PubChem (CID 67971398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).