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

C22H25ClN2O3 — CID 98141453

IUPAC(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C22H25ClN2O3/c23-17-8-7-15(12-16(17)20(26)24-9-3-1-2-4-10-24)25-21(27)18-13-5-6-14(11-13)19(18)22(25)28/h7-8,12-14,18-19H,1-6,9-11H2/t13-,14-,18-,19+/m0/s1
InChIKeyCPJTVRLSYHNWIF-KODHJQJWSA-N
MW400.91 g/mol
LogP3.89
Rot. Bonds2

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

(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98141453) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98141453
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C22H25ClN2O3/c23-17-8-7-15(12-16(17)20(26)24-9-3-1-2-4-10-24)25-21(27)18-13-5-6-14(11-13)19(18)22(25)28/h7-8,12-14,18-19H,1-6,9-11H2/t13-,14-,18-,19+/m0/s1
InChIKeyCPJTVRLSYHNWIF-KODHJQJWSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98141453) is (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCCCCC1.
What is the InChIKey of (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CPJTVRLSYHNWIF-KODHJQJWSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-17-8-7-15(12-16(17)20(26)24-9-3-1-2-4-10-24)25-21(27)18-13-5-6-14(11-13)19(18)22(25)28/h7-8,12-14,18-19H,1-6,9-11H2/t13-,14-,18-,19+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 400.91 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98141453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).