(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C18H14ClFNO4- — CID 11885412

IUPAC(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CC[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3
InChIInChI=1S/C18H15ClFNO4/c1-2-3-13-18-7-6-12(25-18)14(17(23)24)15(18)16(22)21(13)9-4-5-11(20)10(19)8-9/h2,4-8,12-15H,1,3H2,(H,23,24)/p-1/t12-,13-,14+,15-,18-/m1/s1
InChIKeyWQPJQZYZOVZCCA-VPKNTQAGSA-M
MW362.76 g/mol
LogP1.46
Rot. Bonds4

About (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11885412) has the molecular formula C18H14ClFNO4- and a molecular weight of 362.76 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11885412
Molecular FormulaC18H14ClFNO4-
Molecular Weight362.76 g/mol
Exact Mass362.06
IUPAC Name(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CC[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3
InChIInChI=1S/C18H15ClFNO4/c1-2-3-13-18-7-6-12(25-18)14(17(23)24)15(18)16(22)21(13)9-4-5-11(20)10(19)8-9/h2,4-8,12-15H,1,3H2,(H,23,24)/p-1/t12-,13-,14+,15-,18-/m1/s1
InChIKeyWQPJQZYZOVZCCA-VPKNTQAGSA-M
XLogP1.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

(1S,2R,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953552
(1S,2S,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390637
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409
methyl (1R,2R,5R,6S,7S)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163072195
ethyl (1S,2S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390624
(1S,2S,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11873998
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
3-(4-bromophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715163
(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885394
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18554834
(1S,2S,5S,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7386039

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11885412) is (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=CC[C@H]1N(c2ccc(F)c(Cl)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WQPJQZYZOVZCCA-VPKNTQAGSA-M. The full InChI is InChI=1S/C18H15ClFNO4/c1-2-3-13-18-7-6-12(25-18)14(17(23)24)15(18)16(22)21(13)9-4-5-11(20)10(19)8-9/h2,4-8,12-15H,1,3H2,(H,23,24)/p-1/t12-,13-,14+,15-,18-/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 362.76 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11885412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).