(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28ClN3O3 — CID 164691327

IUPAC(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cc(Cl)no3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H28ClN3O3/c1-14(2)6-8-19-16-10-15(18-4-3-5-22(28)26(18)19)12-25(13-16)21(27)9-7-17-11-20(23)24-29-17/h3-5,11,14-16,19H,6-10,12-13H2,1-2H3/t15-,16+,19+/m1/s1
InChIKeyPFTZUWABXBHONR-GJYPPUQNSA-N
MW417.94 g/mol
LogP4.05
Rot. Bonds6

About (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164691327) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164691327
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cc(Cl)no3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H28ClN3O3/c1-14(2)6-8-19-16-10-15(18-4-3-5-22(28)26(18)19)12-25(13-16)21(27)9-7-17-11-20(23)24-29-17/h3-5,11,14-16,19H,6-10,12-13H2,1-2H3/t15-,16+,19+/m1/s1
InChIKeyPFTZUWABXBHONR-GJYPPUQNSA-N
XLogP4.05
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,8S,9S)-11-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163309072
(1R,8S,9S)-11-[3-(2-ethylimidazol-1-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306047
(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-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8S,9S)-11-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692046
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 166614711
(1R,8S,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318257
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763
(1R,8S,9S)-11-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306304

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164691327) is (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cc(Cl)no3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PFTZUWABXBHONR-GJYPPUQNSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-14(2)6-8-19-16-10-15(18-4-3-5-22(28)26(18)19)12-25(13-16)21(27)9-7-17-11-20(23)24-29-17/h3-5,11,14-16,19H,6-10,12-13H2,1-2H3/t15-,16+,19+/m1/s1.
What are the key properties of (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.94 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164691327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).