(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C24H26N2O3 — CID 98284527

IUPAC(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)N1CCCCCC1
InChIInChI=1S/C24H26N2O3/c27-22(25-11-3-1-2-4-12-25)14-5-7-15(8-6-14)26-23(28)20-16-9-10-17(19-13-18(16)19)21(20)24(26)29/h5-10,16-21H,1-4,11-13H2/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyNLAYJSAKUUZPQZ-WCAYHLDQSA-N
MW390.48 g/mol
LogP3.26
Rot. Bonds2

About (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98284527) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98284527
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)N1CCCCCC1
InChIInChI=1S/C24H26N2O3/c27-22(25-11-3-1-2-4-12-25)14-5-7-15(8-6-14)26-23(28)20-16-9-10-17(19-13-18(16)19)21(20)24(26)29/h5-10,16-21H,1-4,11-13H2/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyNLAYJSAKUUZPQZ-WCAYHLDQSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124724620
(1R,2S,6R,7R,8S,10S)-4-[3-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98278112
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98339227
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2S,6R,7R)-4-[4-(4-methylpiperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375629
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98284527) is (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)N1CCCCCC1.
What is the InChIKey of (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is NLAYJSAKUUZPQZ-WCAYHLDQSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22(25-11-3-1-2-4-12-25)14-5-7-15(8-6-14)26-23(28)20-16-9-10-17(19-13-18(16)19)21(20)24(26)29/h5-10,16-21H,1-4,11-13H2/t16-,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 390.48 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98284527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).