(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28N2O4 — CID 164692395

IUPAC(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(CO)CO)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C22H28N2O4/c1-28-19-5-2-4-15(8-19)9-21-17-10-16(11-23(12-17)18(13-25)14-26)20-6-3-7-22(27)24(20)21/h2-8,16-18,21,25-26H,9-14H2,1H3/t16-,17+,21+/m1/s1
InChIKeyAFPJMESDDYUPSX-WWMYMODYSA-N
MW384.48 g/mol
LogP1.41
Rot. Bonds6

About (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164692395) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164692395
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(CO)CO)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C22H28N2O4/c1-28-19-5-2-4-15(8-19)9-21-17-10-16(11-23(12-17)18(13-25)14-26)20-6-3-7-22(27)24(20)21/h2-8,16-18,21,25-26H,9-14H2,1H3/t16-,17+,21+/m1/s1
InChIKeyAFPJMESDDYUPSX-WWMYMODYSA-N
XLogP1.41
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-11-[2-(cyclopropylamino)acetyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695925
(1R,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164687879
(1R,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171317249
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165422992
formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166599766
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688975
(1R,8S,9S)-11-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171317339
2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164692122
(1R,8S,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164693754
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163311879

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164692395) is (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(CO)CO)C3)c3cccc(=O)n32)c1.
What is the InChIKey of (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AFPJMESDDYUPSX-WWMYMODYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-19-5-2-4-15(8-19)9-21-17-10-16(11-23(12-17)18(13-25)14-26)20-6-3-7-22(27)24(20)21/h2-8,16-18,21,25-26H,9-14H2,1H3/t16-,17+,21+/m1/s1.
What are the key properties of (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164692395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).