(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

C24H25N3O4 — CID 164688975

IUPAC(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4coc(C)n4)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C24H25N3O4/c1-15-25-20(14-31-15)24(29)26-12-17-11-18(13-26)22(27-21(17)7-4-8-23(27)28)10-16-5-3-6-19(9-16)30-2/h3-9,14,17-18,22H,10-13H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyCQQKWIRJHMKLHO-FGSXEWAUSA-N
MW419.48 g/mol
LogP3.20
Rot. Bonds4

About (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

(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 (PubChem CID 164688975) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164688975
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4coc(C)n4)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C24H25N3O4/c1-15-25-20(14-31-15)24(29)26-12-17-11-18(13-26)22(27-21(17)7-4-8-23(27)28)10-16-5-3-6-19(9-16)30-2/h3-9,14,17-18,22H,10-13H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyCQQKWIRJHMKLHO-FGSXEWAUSA-N
XLogP3.20
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
(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
(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)-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)-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)-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
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)-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
(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
(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163313163
[4-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 95810808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4coc(C)n4)C3)c3cccc(=O)n32)c1.
What is the InChIKey of (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?
The InChIKey is CQQKWIRJHMKLHO-FGSXEWAUSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-25-20(14-31-15)24(29)26-12-17-11-18(13-26)22(27-21(17)7-4-8-23(27)28)10-16-5-3-6-19(9-16)30-2/h3-9,14,17-18,22H,10-13H2,1-2H3/t17-,18+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).