(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one

C20H22N2O3 — CID 159030971

IUPAC(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
SMILESCC(=O)C1=COC[C@H]2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3
InChIInChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16+,18+,20-/m0/s1
InChIKeyJUWMPKQYUSKQSY-KHLSADDPSA-N
MW338.41 g/mol
LogP1.77
Rot. Bonds1

About (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one

(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one (PubChem CID 159030971) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
PubChem CID159030971
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
SMILESCC(=O)C1=COC[C@H]2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3
InChIInChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16+,18+,20-/m0/s1
InChIKeyJUWMPKQYUSKQSY-KHLSADDPSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one with MolForge

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Related Compounds

(1S,2R,3S,5S,6S)-2-(hydroxymethyl)-1'-methyl-3-(2-oxopropyl)spiro[8-azabicyclo[3.2.1]octane-6,3'-indole]-2'-one
CID 15884898
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129
(1R,2R)-2-(4-fluorophenyl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 71606779
methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
CID 13362420
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 118715146
(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 176729905
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
(1R,2S,4S,6R,7R,8R)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 132522400
(2'R,3R)-2'-(4-hydroxyphenyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 7032098
(3S)-5-acetyl-1',6-dimethylspiro[2,4-dihydropyran-3,3'-indole]-2'-one
CID 102110139
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The IUPAC name of (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one (CID 159030971) is (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one.
What is the SMILES notation for (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The canonical SMILES for (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one is CC(=O)C1=COC[C@H]2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3.
What is the InChIKey of (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The InChIKey is JUWMPKQYUSKQSY-KHLSADDPSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16+,18+,20-/m0/s1.
What are the key properties of (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one has a molecular weight of 338.41 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one is sourced from PubChem (CID 159030971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).