(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H20ClNO4 — CID 98213581

IUPAC(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccccc4Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H20ClNO4/c1-13-10-16-11-18(13)21-20(16)22(27)26(23(21)28)17-8-6-14(7-9-17)24(29)30-12-15-4-2-3-5-19(15)25/h2-10,16,18,20-21H,11-12H2,1H3/t16-,18+,20-,21-/m0/s1
InChIKeyKDPLSXKNNFIETB-OFCAXSSNSA-N
MW421.88 g/mol
LogP4.40
Rot. Bonds4

About (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98213581) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID98213581
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccccc4Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H20ClNO4/c1-13-10-16-11-18(13)21-20(16)22(27)26(23(21)28)17-8-6-14(7-9-17)24(29)30-12-15-4-2-3-5-19(15)25/h2-10,16,18,20-21H,11-12H2,1H3/t16-,18+,20-,21-/m0/s1
InChIKeyKDPLSXKNNFIETB-OFCAXSSNSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.40
H-Bond Donors ≤ 50
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

(2-chlorophenyl)methyl 4-[(1R,2S,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 100808537
(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213448
(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98279371
[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4080534
(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18313506
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98253984
N-(2,3-dimethylphenyl)-4-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176084
(1R,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98150233
3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
(1S,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26984197

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98213581) is (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccccc4Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is KDPLSXKNNFIETB-OFCAXSSNSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-13-10-16-11-18(13)21-20(16)22(27)26(23(21)28)17-8-6-14(7-9-17)24(29)30-12-15-4-2-3-5-19(15)25/h2-10,16,18,20-21H,11-12H2,1H3/t16-,18+,20-,21-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 421.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98213581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).