(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C17H16ClNO6 — CID 1417900

IUPAC(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1cc(OC)c(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO6/c1-23-11-6-12(24-2)9(5-8(11)18)19-7-17-4-3-10(25-17)13(16(21)22)14(17)15(19)20/h3-6,10,13-14H,7H2,1-2H3,(H,21,22)/t10-,13+,14+,17-/m0/s1
InChIKeyAFQKCAKHRSIRMH-YYGKBEQOSA-N
MW365.77 g/mol
LogP1.73
Rot. Bonds4

About (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 1417900) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID1417900
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Name(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1cc(OC)c(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO6/c1-23-11-6-12(24-2)9(5-8(11)18)19-7-17-4-3-10(25-17)13(16(21)22)14(17)15(19)20/h3-6,10,13-14H,7H2,1-2H3,(H,21,22)/t10-,13+,14+,17-/m0/s1
InChIKeyAFQKCAKHRSIRMH-YYGKBEQOSA-N
XLogP1.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698
(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 97267867
(1R,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308593
(1R,5S,6S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308589
(5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 87048621
(1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18389377
(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
methyl (1S,5R,6S,7R)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870095
(1R,5R,6R,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721874
(1R,5R,6S,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975426
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888435

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 1417900) is (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1cc(OC)c(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1Cl.
What is the InChIKey of (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is AFQKCAKHRSIRMH-YYGKBEQOSA-N. The full InChI is InChI=1S/C17H16ClNO6/c1-23-11-6-12(24-2)9(5-8(11)18)19-7-17-4-3-10(25-17)13(16(21)22)14(17)15(19)20/h3-6,10,13-14H,7H2,1-2H3,(H,21,22)/t10-,13+,14+,17-/m0/s1.
What are the key properties of (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 365.77 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 1417900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).