1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea

C20H23N3O4 — CID 98305269

IUPAC1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H23N3O4/c1-11(21-20(26)22-14-5-3-4-6-15(14)27-2)23-18(24)16-12-7-8-13(10-9-12)17(16)19(23)25/h3-8,11-13,16-17H,9-10H2,1-2H3,(H2,21,22,26)/t11-,12-,13-,16-,17+/m0/s1
InChIKeySCAMJAYQNAPQIY-UCQBOQSVSA-N
MW369.42 g/mol
LogP2.36
Rot. Bonds4

About 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea

1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea (PubChem CID 98305269) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
PubChem CID98305269
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H23N3O4/c1-11(21-20(26)22-14-5-3-4-6-15(14)27-2)23-18(24)16-12-7-8-13(10-9-12)17(16)19(23)25/h3-8,11-13,16-17H,9-10H2,1-2H3,(H2,21,22,26)/t11-,12-,13-,16-,17+/m0/s1
InChIKeySCAMJAYQNAPQIY-UCQBOQSVSA-N
XLogP2.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 53277098
1-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 98305396
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-(4-bromophenyl)-3-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 98305304
1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(9-oxofluoren-2-yl)urea
CID 98305346
(2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)propanamide
CID 124713565
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
1-(4-hydroxybutan-2-yl)-3-(2-methoxyphenyl)urea
CID 78998444
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea (CID 98305269) is 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is SCAMJAYQNAPQIY-UCQBOQSVSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11(21-20(26)22-14-5-3-4-6-15(14)27-2)23-18(24)16-12-7-8-13(10-9-12)17(16)19(23)25/h3-8,11-13,16-17H,9-10H2,1-2H3,(H2,21,22,26)/t11-,12-,13-,16-,17+/m0/s1.
What are the key properties of 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea?
1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 369.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 98305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).