(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H20ClNO4 — CID 98105933

IUPAC(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@H](Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)c1ccccc1
InChIInChI=1S/C24H20ClNO4/c1-13(22(27)14-5-3-2-4-6-14)30-19-10-9-17(25)12-18(19)26-23(28)20-15-7-8-16(11-15)21(20)24(26)29/h2-10,12-13,15-16,20-21H,11H2,1H3/t13-,15-,16-,20-,21+/m0/s1
InChIKeyFEHQXOQKANIJHY-IDDQBOGZSA-N
MW421.88 g/mol
LogP4.30
Rot. Bonds5

About (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98105933) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98105933
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@H](Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)c1ccccc1
InChIInChI=1S/C24H20ClNO4/c1-13(22(27)14-5-3-2-4-6-14)30-19-10-9-17(25)12-18(19)26-23(28)20-15-7-8-16(11-15)21(20)24(26)29/h2-10,12-13,15-16,20-21H,11H2,1H3/t13-,15-,16-,20-,21+/m0/s1
InChIKeyFEHQXOQKANIJHY-IDDQBOGZSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-[5-chloro-2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105931
(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105932
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
(1R,2R,6S,7S)-4-[2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900462
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
[4-chloro-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98280068
[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98225230
(2R)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoic acid
CID 126409422
(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208339
(1R,2R,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208340
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98105933) is (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@H](Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)c1ccccc1.
What is the InChIKey of (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FEHQXOQKANIJHY-IDDQBOGZSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-13(22(27)14-5-3-2-4-6-14)30-19-10-9-17(25)12-18(19)26-23(28)20-15-7-8-16(11-15)21(20)24(26)29/h2-10,12-13,15-16,20-21H,11H2,1H3/t13-,15-,16-,20-,21+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98105933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).