(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

C24H23NO4 — CID 11900462

IUPAC(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
SMILESC[C@H](Oc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H23NO4/c1-14(22(26)15-7-3-2-4-8-15)29-19-10-6-5-9-18(19)25-23(27)20-16-11-12-17(13-16)21(20)24(25)28/h2-10,14,16-17,20-21H,11-13H2,1H3/t14-,16-,17+,20-,21+/m0/s1
InChIKeyNOBDNBRERHSZKY-XUNHBOFMSA-N
MW389.45 g/mol
LogP3.87
Rot. Bonds5

About (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

(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 (PubChem CID 11900462) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11900462
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(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
SMILESC[C@H](Oc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H23NO4/c1-14(22(26)15-7-3-2-4-8-15)29-19-10-6-5-9-18(19)25-23(27)20-16-11-12-17(13-16)21(20)24(25)28/h2-10,14,16-17,20-21H,11-13H2,1H3/t14-,16-,17+,20-,21+/m0/s1
InChIKeyNOBDNBRERHSZKY-XUNHBOFMSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 6595695
[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 98193973
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
CID 6567466
(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765665
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6567335
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715647
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NOBDNBRERHSZKY-XUNHBOFMSA-N. The full InChI is InChI=1S/C24H23NO4/c1-14(22(26)15-7-3-2-4-8-15)29-19-10-6-5-9-18(19)25-23(27)20-16-11-12-17(13-16)21(20)24(25)28/h2-10,14,16-17,20-21H,11-13H2,1H3/t14-,16-,17+,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11900462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).