(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C22H18ClNO3 — CID 11896118

IUPAC(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H18ClNO3/c23-15-8-9-17(16(11-15)20(25)12-4-2-1-3-5-12)24-21(26)18-13-6-7-14(10-13)19(18)22(24)27/h1-5,8-9,11,13-14,18-19H,6-7,10H2/t13-,14+,18-,19-/m0/s1
InChIKeyRRMHTYPNRHAZIT-FTUNRGFVSA-N
MW379.84 g/mol
LogP4.11
Rot. Bonds3

About (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11896118) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11896118
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H18ClNO3/c23-15-8-9-17(16(11-15)20(25)12-4-2-1-3-5-12)24-21(26)18-13-6-7-14(10-13)19(18)22(24)27/h1-5,8-9,11,13-14,18-19H,6-7,10H2/t13-,14+,18-,19-/m0/s1
InChIKeyRRMHTYPNRHAZIT-FTUNRGFVSA-N
XLogP4.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3812241
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758
17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3114420
(4-chlorophenyl) 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98279004
N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98124354
N-(2-benzoyl-4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 2924606
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11896118) is (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RRMHTYPNRHAZIT-FTUNRGFVSA-N. The full InChI is InChI=1S/C22H18ClNO3/c23-15-8-9-17(16(11-15)20(25)12-4-2-1-3-5-12)24-21(26)18-13-6-7-14(10-13)19(18)22(24)27/h1-5,8-9,11,13-14,18-19H,6-7,10H2/t13-,14+,18-,19-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 379.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11896118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).