(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione

C21H23N3O6 — CID 59968348

IUPAC(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione
SMILESCCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)CN(C(=O)Cc4ccc([N+](=O)[O-])cc4)[C@@H]23)C1=O
InChIInChI=1S/C21H23N3O6/c1-4-22-19(26)16-17(20(22)27)30-21(3)10-12(2)11-23(18(16)21)15(25)9-13-5-7-14(8-6-13)24(28)29/h5-8,10,16-18H,4,9,11H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeySQUBFLJENZQMQK-NTLWEQJWSA-N
MW413.43 g/mol
LogP1.46
Rot. Bonds4

About (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione

(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione (PubChem CID 59968348) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione
PubChem CID59968348
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione
SMILESCCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)CN(C(=O)Cc4ccc([N+](=O)[O-])cc4)[C@@H]23)C1=O
InChIInChI=1S/C21H23N3O6/c1-4-22-19(26)16-17(20(22)27)30-21(3)10-12(2)11-23(18(16)21)15(25)9-13-5-7-14(8-6-13)24(28)29/h5-8,10,16-18H,4,9,11H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeySQUBFLJENZQMQK-NTLWEQJWSA-N
XLogP1.46
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione with MolForge

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Related Compounds

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CID 65245101
1-[2-(4-nitrophenyl)acetyl]azetidin-2-one
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1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
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CID 81483957
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
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2-(4-nitrophenyl)-1-piperidin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione (CID 59968348) is (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione is CCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)CN(C(=O)Cc4ccc([N+](=O)[O-])cc4)[C@@H]23)C1=O.
What is the InChIKey of (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione?
The InChIKey is SQUBFLJENZQMQK-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-4-22-19(26)16-17(20(22)27)30-21(3)10-12(2)11-23(18(16)21)15(25)9-13-5-7-14(8-6-13)24(28)29/h5-8,10,16-18H,4,9,11H2,1-3H3/t16-,17-,18-,21-/m0/s1.
What are the key properties of (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione?
(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione has a molecular weight of 413.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione is sourced from PubChem (CID 59968348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).