(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C20H22ClNO2 — CID 99747445

IUPAC(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H22ClNO2/c1-12(2)20-9-7-19(3,8-10-20)15-16(20)18(24)22(17(15)23)14-6-4-5-13(21)11-14/h4-7,9,11-12,15-16H,8,10H2,1-3H3/t15-,16+,19-,20+/m0/s1
InChIKeyVKTCWLZASBSZRF-ACZWYYKOSA-N
MW343.85 g/mol
LogP4.46
Rot. Bonds2

About (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99747445) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99747445
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H22ClNO2/c1-12(2)20-9-7-19(3,8-10-20)15-16(20)18(24)22(17(15)23)14-6-4-5-13(21)11-14/h4-7,9,11-12,15-16H,8,10H2,1-3H3/t15-,16+,19-,20+/m0/s1
InChIKeyVKTCWLZASBSZRF-ACZWYYKOSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99747445) is (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VKTCWLZASBSZRF-ACZWYYKOSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-12(2)20-9-7-19(3,8-10-20)15-16(20)18(24)22(17(15)23)14-6-4-5-13(21)11-14/h4-7,9,11-12,15-16H,8,10H2,1-3H3/t15-,16+,19-,20+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 343.85 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99747445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).