5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide

C19H19ClN2O4 — CID 98773806

IUPAC5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H19ClN2O4/c1-26-14-5-4-12(20)9-13(14)17(23)21-6-7-22-18(24)15-10-2-3-11(8-10)16(15)19(22)25/h2-5,9-11,15-16H,6-8H2,1H3,(H,21,23)/t10-,11-,15+,16+/m0/s1
InChIKeyHGKZDLVJFCJQPH-DPDCMNJDSA-N
MW374.82 g/mol
LogP1.89
Rot. Bonds5

About 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide

5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide (PubChem CID 98773806) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide
PubChem CID98773806
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H19ClN2O4/c1-26-14-5-4-12(20)9-13(14)17(23)21-6-7-22-18(24)15-10-2-3-11(8-10)16(15)19(22)25/h2-5,9-11,15-16H,6-8H2,1H3,(H,21,23)/t10-,11-,15+,16+/m0/s1
InChIKeyHGKZDLVJFCJQPH-DPDCMNJDSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

5-chloro-N'-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 23307150
5-chloro-N'-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 18595746
3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
CID 124777490
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-methoxybenzamide
CID 114297830
5-chloro-2-methoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058895
5-chloro-2-methoxy-N-[2-(4-methoxy-2-methyl-6-oxo-1-pyridinyl)ethyl]benzamide
CID 91817029
N-(azetidin-3-yl)-5-chloro-2-methoxybenzamide
CID 66186533
5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 885064
5-chloro-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659575
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide (CID 98773806) is 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide?
The InChIKey is HGKZDLVJFCJQPH-DPDCMNJDSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-26-14-5-4-12(20)9-13(14)17(23)21-6-7-22-18(24)15-10-2-3-11(8-10)16(15)19(22)25/h2-5,9-11,15-16H,6-8H2,1H3,(H,21,23)/t10-,11-,15+,16+/m0/s1.
What are the key properties of 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide?
5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide has a molecular weight of 374.82 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 98773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).